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2-Octenal

PubChem CID: 5283324

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Compound Synonyms trans-2-Octenal, (E)-2-Octenal, (E)-Oct-2-enal, 2548-87-0, 2-OCTENAL, trans-2-Octen-1-al, (E)-2-Octen-1-al, 2-Octen-1-al, 2-Octenal, (E)-, 2-Octenal, (2E)-, 2363-89-5, 2-Octenel, oct-2-enal, trans-oct-2-enal, 2-trans-octenal, octene-1-oxide, trans-octen-2-al, (2E)-2-Octenal, FEMA No. 3215, CCRIS 3418, EINECS 219-115-4, EINECS 219-833-8, CHEBI:61748, AI3-36269, (2E)-oct-2-enal, OCTENAL, 2-OCTENAL [FHFI], 55N91D7775, LVBXEMGDVWVTGY-VOTSOKGWSA-, DTXSID40858789, (E)-2-OCTEN-1-AL [FCC], 25447-69-2, 2-(E)-octenal, oct-(e)-2-enal, Oct-2(E)-enal, (2Z)-OCT-2-ENAL, DTXSID0062349, FEMA 3215, UNII-2MU4QO235A, trans2Octen1al, UNII-55N91D7775, (E)Oct2enal, (2E)-octenal, MFCD00007011, (E)2Octen1al, 2Octenal, (E), 2Octenal, (2E), (2E)-2-Octenal #, SCHEMBL159708, 2MU4QO235A, CHEMBL448058, DTXCID1036913, DTXCID30210938, BCP18963, LMFA06000029, AKOS015915261, trans-2-Octenal, technical grade, 94%, AS-75664, FO157056, HY-113146, trans-2-Octenal, >=95%, stabilized, FG, CS-0062276, CS-0200283, NS00013087, O0176, C21138, D91827, trans-2-Octenal, analytical reference material, A1-01903, Q2448755, trans-2-Octenal stabilized with 0.50% alpha-tocopherol, (2E)-2-Octenal, 2-(E)-Octenal, trans-Oct-2-en-1-al, 219-833-8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty aldehydes
Deep Smiles CCCCC/C=C/C=O
Heavy Atom Count 9.0
Classyfire Class Organooxygen compounds
Description Trans-octen-2-al, also known as (E)-2-octenal or 2-octenal, (E)-isomer, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, trans-octen-2-al is considered to be a fatty aldehyde lipid molecule. Trans-octen-2-al is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-octen-2-al can be found in ginger and potato, which makes trans-octen-2-al a potential biomarker for the consumption of these food products.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 84.6
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-oct-2-enal
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.6
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C8H14O
Prediction Swissadme 0.0
Inchi Key LVBXEMGDVWVTGY-VOTSOKGWSA-N
Silicos It Class Soluble
Fcsp3 0.625
Logs -2.42
Rotatable Bond Count 5.0
Logd 2.098
Synonyms (2E)-Octenal, (e)-2-Octenal, 2-trans-Octenal, Octene-1-oxide, trans-2-Octen-1-al, trans-2-Octenal, trans-Oct-2-enal, trans-Octen-2-al, 2-Octenal, 2-Octenal, (e)-isomer, 2-Octenal, (Z)-isomer, (2E)-Oct-2-enal, ( e )-oct-2-enal, (e)-2-octenai, (e)-2-octenal, (e)-oct-2-enal, 2-octenal*, e-2-octenal, trans-2-octenal
Esol Class Very soluble
Functional Groups C/C=C/C=O
Compound Name 2-Octenal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 126.104
Formal Charge 0.0
Monoisotopic Mass 126.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 126.2
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 -1.9367337999999998
Inchi InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
Smiles CCCCC/C=C/C=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Medium-chain aldehydes
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Tortilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699969
  • 2. Outgoing r'ship FOUND_IN to/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331142
  • 4. Outgoing r'ship FOUND_IN to/from Ailanthus Altissima (Plant) Rel Props:Reference:https://doi.org/10.1002/cbdv.201300409
  • 5. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15080639
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1178182
  • 13. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Bupleurum Longicaule (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699268
  • 16. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
  • 18. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958
  • 20. Outgoing r'ship FOUND_IN to/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1585
  • 21. Outgoing r'ship FOUND_IN to/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.755476
  • 22. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698382
  • 23. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025
  • 25. Outgoing r'ship FOUND_IN to/from Conyza Filaginoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Desmostachya Bipinnata (Plant) Rel Props:Source_db:npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 30. Outgoing r'ship FOUND_IN to/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231
  • 31. Outgoing r'ship FOUND_IN to/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165
  • 32. Outgoing r'ship FOUND_IN to/from Gossypium Barbadense (Plant) Rel Props:Source_db:npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643338
  • 34. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 35. Outgoing r'ship FOUND_IN to/from Lactuca Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813189
  • 38. Outgoing r'ship FOUND_IN to/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Onychium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
  • 44. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698676
  • 45. Outgoing r'ship FOUND_IN to/from Picea Abies (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699244
  • 46. Outgoing r'ship FOUND_IN to/from Rhaponticum Repens (Plant) Rel Props:Source_db:npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267
  • 48. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o
  • 51. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682
  • 52. Outgoing r'ship FOUND_IN to/from Tetraplodon Mnioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276
  • 54. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 55. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 56. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 57. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
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