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3-Phenyl-2-methylacrolein

PubChem CID: 5354896

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Compound Synonyms alpha-Methyl cinnamaldehyde, 66051-14-7, (Z)-2-methyl-3-phenylprop-2-enal, 3-Phenyl-2-methylacrolein, 2-Methyl-3-phenyl-2-propenal, ALPHA-METHYLCINNAMALDEHYDE, (Z)-2-methyl-3-phenylacrylaldehyde, Methyl cinnamic aldehyde, 2-Propenal, 2-methyl-3-phenyl-, (2Z)-, 16G5N27XPA, CHEBI:89992, 2-Propenal, 2-methyl-3-phenyl-, (Z)-, WLN: VHYU1R, .alpha.-Methylcinnimal, Z-alpha-Methylcinnamaldehyde, .alpha.-Methylcinnamic aldehyde, (2Z)-2-methyl-3-phenylprop-2-enal, starbld0031159, a-Methylcinnamaldehyde, 8CI, UNII-16G5N27XPA, cis-alpha-Methylcinnamaldehyde, alpha-methyl cinnamic aldehyde, MLS002454385, SCHEMBL891311, (Z)-alpha-methylcinnamaldehyde, CHEMBL1594090, FEMA 2697, alpha-Methylcinnamaldehyde, (Z)-, VLUMOWNVWOXZAU-CLFYSBASSA-N, DTXSID301018368, HMS3039F05, NSC22283, NSC49286, Z-.ALPHA.-METHYLCINNAMALDEHYDE, (2Z)-2-Methyl-3-phenyl-2-propenal, AKOS017278308, CIS-.ALPHA.-METHYLCINNAMALDEHYDE, NCGC00091690-01, SMR001372002, .ALPHA.-METHYLCINNAMALDEHYDE, (Z)-, NS00005057, G87564, Q27162210
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles O=C/C=Ccccccc6)))))))/C
Heavy Atom Count 11.0
Classyfire Class Cinnamaldehydes
Description Present in peppermint oil (Mentha piperita). Flavour ingredient. 2-Methyl-3-phenyl-2-propenal is found in peppermint and herbs and spices.
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 152.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16473, P00352, P04150, Q16236
Iupac Name (Z)-2-methyl-3-phenylprop-2-enal
Prediction Hob 1.0
Class Cinnamaldehydes
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT210, NPT94
Xlogp 2.2
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule True
Molecular Formula C10H10O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key VLUMOWNVWOXZAU-CLFYSBASSA-N
Silicos It Class Soluble
Fcsp3 0.1
Logs -2.345
Rotatable Bond Count 2.0
Logd 2.519
Synonyms &alpha, -Methylcinnamaldehyde, &alpha, -Methylcinnamic aldehyde, 2-Methyl-3-phenylacrolein, 2-Methyl-3-phenylacrylaldehyde, 2-Methylcinnamaldehyde, 3-Phenyl-2-methylacrolein, a-Methylcinnamaldehyde, 8CI, alpha-Methyl cinnamaldehyde, alpha-Methylcinnamaldehyde, alpha-Methylcinnamic aldehyde, FEMA 2697, Methyl cinnamic aldehyde, a-Methylcinnamaldehyde, 8ci, α-methyl cinnamaldehyde, α-methyl-cinnamaldehyde
Substituent Name Cinnamaldehyde, Phenylpropene, Benzenoid, Monocyclic benzene moiety, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups c/C=C(/C)C=O
Compound Name 3-Phenyl-2-methylacrolein
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 146.073
Formal Charge 0.0
Monoisotopic Mass 146.073
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 146.19
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.3914081636363638
Inchi InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-
Smiles C/C(=C/C1=CC=CC=C1)/C=O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Cinnamaldehydes

  • 1. Outgoing r'ship FOUND_IN to/from Chrysanthemum X (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644123
  • 3. Outgoing r'ship FOUND_IN to/from Citrus X (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Fragaria X (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Mentha Cordifolia (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Mentha Diemenica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Mentha Gattefossei (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Mentha Grandiflora (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Mentha Incana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Mentha Pulegiformis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Mentha Pulegium (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Mentha Requienii (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Mentha Rotundifolia (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Mentha Sylvestris (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Mentha Timija (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Mentha X (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2019.1610089
  • 27. Outgoing r'ship FOUND_IN to/from Pelargonium X (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Pyrus X (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Symphytum X (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Taxus X (Plant) Rel Props:Reference:
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