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2,3-Dimethylacrylic acid, (Z)-

PubChem CID: 643915

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Compound Synonyms Angelic acid, 565-63-9, 2-Methylisocrotonic acid, (Z)-2-methylbut-2-enoic acid, (2Z)-2-methylbut-2-enoic acid, cis-2-Methyl-2-butenoic acid, 2-Butenoic acid, 2-methyl-, (Z)-, 2-butenoic acid, 2-methyl-, (2Z)-, 2-methyl-2Z-butenoic acid, Angelicasaeure, Angelikasaeure, acide angelique, acido angelico, (Z)-2-Methyl-2-butenoic Acid, (Z)-2-methylcrotonic acid, cis-2-dimethylcrotonic acid, Crotonic acid, 2-methyl-, (Z)-, UNII-54U4ZPB36F, alpha-methyl isocrotonic acid, 54U4ZPB36F, CHEBI:36431, Z-2-methylcrotonic acid, EINECS 209-284-2, NSC 96885, NSC-96885, alpha-methylisocrotonic acid, Z-2-methyl-2-butenoic acid, cis-2,3-dimethylacrylic acid, 2-Methyl-2-butenoic acid, cis, 2,3-DIMETHYLACRYLIC ACID, (Z)-, MFCD00002654, 2-Methylisocrotonic acid, cis-2,3-dimethylacrylic acid, Angelikasaure, (2Z)-2-Methyl-2-butenoic acid, CEVADINE_met021, ANGELIC ACID [MI], 2-methyl-cis-crotonic acid, 2-Methyl-(Z)-Crotonic acid, CHEMBL55941, SCHEMBL133954, (z)-2,3-dimethylacrylic acid, 2-Methyl-(Z)-2-Butenoic acid, (Z) CH3CH=C(CH3)COOH, DTXSID80897430, 2-Methyl-(2Z)-2-butenoic acid, cis-alpha,beta-dimethylacrylic acid, BCP28215, HY-N6929, NSC96885, BBL012257, LMFA01020029, s3803, STL163578, AKOS003662964, CCG-266029, CS-W009553, FA31515, AC-30733, VS-03252, Crotonic acid, 2-methyl-, (Z)- (8CI), DB-007259, A1136, NS00080021, CIS-.ALPHA.,.BETA.-DIMETHYLACRYLIC ACID, Q903353, (Z)-2-Methylcrotonic acid, cis-2-Methyl-2-butenoic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Branched fatty acids
Deep Smiles C/C=C/C))/C=O)O
Heavy Atom Count 7.0
Classyfire Class Fatty acyls
Description Flavouring ingredient A thick, syrupy poisonous liquid, C5H8O2, derived from croton oil, having a spicy odor and used in making perfumes and flavoring agents., Tiglic acid has a double bond between the second and third carbons of the chain. Together with angelic acid form a pair of cis-trans isomers. Tiglic acid is a volatile and crystallizable substance with a sweet, warm spicy odour. It is used in making perfumes and flavoring agents., Tiglic acid is a monocarboxylic unsaturated organic acid. It is found in croton oil and in several other natural products. It was also isolated from the defensive secretion of certain beetles., Tiglic acid is a skin and eye irritant. The inhalation of the substance causes respiratory tract irritation. It is listed on the Toxic Substances Control Act (TSCA).
Classyfire Subclass Fatty acids and conjugates
Isotope Atom Count 0.0
Molecular Complexity 103.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (Z)-2-methylbut-2-enoic acid
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.0
Superclass Lipids and lipid-like molecules
Subclass Fatty acids and conjugates
Gsk 4 400 Rule True
Molecular Formula C5H8O2
Prediction Swissadme 0.0
Inchi Key UIERETOOQGIECD-ARJAWSKDSA-N
Silicos It Class Soluble
Fcsp3 0.4
Rotatable Bond Count 1.0
State Liquid
Synonyms (2E)-2-Methyl-2-butenoate, (2e)-2-Methyl-2-butenoic acid, (E)-2-methyl-2-Butenoate, (E)-2-methyl-2-Butenoic acid, (E)-2-methyl-Crotonate, (E)-2-methyl-Crotonic acid, (e)-2-Methylbut-2-enoate, (e)-2-Methylbut-2-enoic acid, (E)-2-Methylcrotonate, (E)-2-Methylcrotonic acid, (E)-2,3-Dimethylacrylate, (E)-2,3-Dimethylacrylic acid, 2-Butenoic acid, 2-methyl-, 2-Butenoic acid, 2-methyl-, (E)-, 2-methyl-(E)-2-butenoate, 2-methyl-(E)-2-butenoic acid, 2-methyl-2-butenoate, 2-methyl-2-butenoic acid, 2-methyl-Crotonate, 2-methyl-Crotonic acid, 2-Methylbut-2-enoate, 2-Methylbut-2-enoic acid, 2,3-Dimethylacrylate, 2,3-Dimethylacrylic acid, Cevadate, Cevadic acid, Crotonic acid, 2-methyl-, Crotonic acid, 2-methyl-, (E)-, E-tiglate, E-tiglic acid, Epsilon-tiglate, Epsilon-tiglic acid, FEMA 3599, Methyl methacrylate, Methyl methacrylic acid, Methylbutenoicacid, Tiglate, Tiglic acid, Tiglic acid, (e)-, Tiglic acid, e, Tiglinate, Tiglinic acid, Tiglinsaeure, Trans-&alpha, ,&beta, -dimethylacrylic acid, trans-2-Methyl-2-butenoate, trans-2-Methyl-2-butenoic acid, trans-2-Methylcrotonate, trans-2-Methylcrotonic acid, trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoate, trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid, trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid = tiglinate, trans-2-Methylcrotonic acid = trans-2-methyl-2-butenoic acid = tiglinic acid, trans-2,3-Dimethylacrylate, trans-2,3-Dimethylacrylic acid, trans-a,b-Dimethylacrylate, trans-a,b-Dimethylacrylic acid, Trans-alpha,beta-dimethylacrylate, Trans-alpha,beta-dimethylacrylic acid, trans-α,β-dimethylacrylate, trans-α,β-dimethylacrylic acid, (2Z)-2-methylbut-2-enoic acid, (Z)-2-Methyl-2-butenoic acid, (Z)-2-Methylcrotonate, (Z)-2-methylcrotonic acid, 2-butenoic acid, 2-methyl-, (2Z)-, 2-Butenoic acid, 2-methyl-, (Z)-, 2-Methyl-(2Z)-2-butenoic acid, 2-Methyl-(Z)-2-butenoic acid, 2-Methyl-(Z)-crotonic acid, 2-Methyl-2-butenoic acid, cis, 2-Methyl-2Z-butenoate, 2-Methyl-2Z-butenoic acid, 2-Methylisocrotonate, 2-Methylisocrotonic acid, a-Methylisocrotonate, a-Methylisocrotonic acid, Acide angelique, Acido angelico, Alpha-methyl isocrotonic acid, alpha-Methylisocrotonate, alpha-Methylisocrotonic acid, Angelate, Angelic acid, Angelicasaeure, Angelikasaeure, cis-2-Dimethylcrotonate, cis-2-Dimethylcrotonic acid, cis-2-Methyl-2-butenoate, cis-2-Methyl-2-butenoic acid, cis-2,3-Dimethylacrylate, cis-2,3-Dimethylacrylic acid, Crotonic acid, 2-methyl-, (Z)-, Crotonic acid, 2-methyl-, (Z)- (8CI), Z-2-Methyl-2-butenoate, Z-2-Methyl-2-butenoic acid, Z-2-Methylcrotonate, Z-2-Methylcrotonic acid, α-methylisocrotonate, α-methylisocrotonic acid, (Z)-2-Methylcrotonic acid, Α-methylisocrotonate, Α-methylisocrotonic acid, (2Z)-2-Methylbut-2-enoic acid, alpha-Methyl isocrotonic acid, Crotonic acid, 2-methyl-, (Z)- (8ci), (2Z)-2-Methyl-2-butenoic acid, (Z)-2-Methylbut-2-enoic acid, (Z)-2-Methylbutenoic acid, cis-alpha,beta-Dimethylacrylic acid, cis-α,β-Dimethylacrylic acid, angelic acid, angelic-acid, sumbulic-acid
Substituent Name Methyl-branched fatty acid, Unsaturated fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups C/C=C(/C)C(=O)O
Compound Name 2,3-Dimethylacrylic acid, (Z)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 100.052
Formal Charge 0.0
Monoisotopic Mass 100.052
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 100.12
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.0184253999999997
Inchi InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
Smiles C/C=C(/C)\C(=O)O
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Methyl-branched fatty acids
Np Classifier Superclass Fatty Acids and Conjugates

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/720485
  • 4. Outgoing r'ship FOUND_IN to/from Ambrosia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Reference:ISBN:9780896038776
  • 8. Outgoing r'ship FOUND_IN to/from Anthemis Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 14. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Ferula Moschata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 22. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Gymnema Sylvestre (Plant) Rel Props:Reference:ISBN:9788190115162
  • 24. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536
  • 33. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Polemonium Caeruleum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 37. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 38. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536
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