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2-Octen-1-ol, (2E)-

PubChem CID: 5318599

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Compound Synonyms trans-2-Octen-1-Ol, 18409-17-1, (E)-Oct-2-en-1-ol, 2-OCTEN-1-OL, (E)-2-Octen-1-ol, (2E)-oct-2-en-1-ol, 22104-78-5, 2-Octen-1-ol, (E)-, trans-2-Octenol, 2-Octen-1-ol, (2E)-, 2-Octenol, (e)-2-octenol, 2-Octenol-1, K54ST7V77U, Oct-2-en-1-ol, 2E-Octen-1-ol, (E)-oct-2-enol, trans-oct-2-en-1-ol, EINECS 242-288-2, MFCD00014057, (2E)-2-Octen-1-ol, AI3-36043, FEMA NO. 3887, 2-OCTEN-1-OL, TRANS-, CHEBI:142616, N-OCT-TRANS-2-EN-1-OL, (E)-2-OCTEN-1-OL [FHFI], AI3-34385, trans-2-Octen-1-ol, 97%, (E)-2-octenyl alcohol, DTXSID10864832, 2-(E)-Octanol, Oct-trans-2-en-1-ol, UNII-K54ST7V77U, SCHEMBL294232, CHEMBL2228465, DTXCID70813306, DTXSID00885036, TAA40917, LMFA05000124, AKOS015902261, HY-W099724, LS-13503, CS-0152366, CS-0368442, NS00051711, O0247, EN300-805054, EN300-1590568, Q27281975
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty alcohols
Deep Smiles CCCCC/C=C/CO
Heavy Atom Count 9.0
Classyfire Class Fatty acyls
Description Oct-trans-2-en-1-ol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, oct-trans-2-en-1-ol is considered to be a fatty alcohol lipid molecule. Oct-trans-2-en-1-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Oct-trans-2-en-1-ol can be found in corn, oat, and watermelon, which makes oct-trans-2-en-1-ol a potential biomarker for the consumption of these food products.
Classyfire Subclass Fatty alcohols
Isotope Atom Count 0.0
Molecular Complexity 67.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-oct-2-en-1-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.5
Gsk 4 400 Rule True
Molecular Formula C8H16O
Prediction Swissadme 0.0
Inchi Key AYQPVPFZWIQERS-VOTSOKGWSA-N
Silicos It Class Soluble
Fcsp3 0.75
Rotatable Bond Count 5.0
Synonyms (e)-2-octen-1-ol, (e)-oct-2-en-1-ol, 2-octen-1-ol, 2-octenal (e), 2-octenol*
Esol Class Soluble
Functional Groups C/C=C/C, CO
Compound Name 2-Octen-1-ol, (2E)-
Prediction Hob Swissadme 0.0
Exact Mass 128.12
Formal Charge 0.0
Monoisotopic Mass 128.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 128.21
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -2.3587329999999995
Inchi InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
Smiles CCCCC/C=C/CO
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.1016/j.bse.2011.12.017
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
  • 7. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3239
  • 9. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643545
  • 10. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682
  • 11. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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