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trans-3-Hexen-1-ol

PubChem CID: 5284503

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Compound Synonyms trans-3-Hexen-1-ol, 928-97-2, (E)-Hex-3-en-1-ol, trans-3-Hexenol, (3E)-hex-3-en-1-ol, trans-Hex-3-en-1-ol, 3-Hexen-1-ol, 544-12-7, (E)-3-Hexen-1-ol, 3-Hexen-1-ol, (E)-, 3-Hexen-1-ol, (3E)-, (3E)-3-Hexen-1-ol, 3E-Hexen-1-ol, 3-Hexen-1-ol (c,t), 4E0NFR5B3U, DTXSID1022138, trans-3-Hexen-1-ol, 97%, (e)-3-hexenol, beta,gamma-Hexenol, EINECS 208-860-0, EINECS 213-193-3, UNII-4E0NFR5B3U, UNII-2PL1637OP6, AI3-25091, AI3-34794, MFCD00002960, ?-? Hexenol, (3E)-hexen-1-ol, Hex-3-en-1-al, starbld0000856, Hex-trans-3-en-1-ol, SCHEMBL96295, DTXCID502138, CHEMBL3184538, TRANS-3-HEXENOL [FHFI], 3-HEXEN-1-OL, TRANS-, CHEBI:145715, CHEBI:147326, 2PL1637OP6, Tox21_301972, LMFA05000113, AKOS009158279, FG30520, trans-3-Hexen-1-ol, 97%, stabilized, NCGC00255208-01, AS-77620, CAS-928-97-2, DB-257139, NS00079683, G77241, A844382, Q27259468, F0001-2233
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 OCC/C=C/CC
Heavy Atom Count 7.0
Classyfire Class Fatty acyls
Description Trans-3-hexen-1-ol, also known as 3-hexen-1-ol, (E)-isomer or cis-3-hexenol, 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, trans-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. Trans-3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-3-hexen-1-ol can be found in corn, spearmint, watermelon, and wild celery, which makes trans-3-hexen-1-ol a potential biomarker for the consumption of these food products. Trans-3-hexen-1-ol may be a unique S.cerevisiae (yeast) metabolite.
Classyfire Subclass Fatty alcohols
Isotope Atom Count 0.0
Molecular Complexity 48.1
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-hex-3-en-1-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.3
Gsk 4 400 Rule True
Molecular Formula C6H12O
Prediction Swissadme 0.0
Inchi Key UFLHIIWVXFIJGU-ONEGZZNKSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -1.247
Rotatable Bond Count 3.0
Logd 1.275
Synonyms (e)-3-hexen-1-o1, (e)-3-hexen-1-ol, (e)-3-hexen-l-ol, (e)-hex-3-en-1-ol, trans-3-hexen-1-ol, trans-hex-3-en-1-ol
Esol Class Very soluble
Functional Groups C/C=C/C, CO
Compound Name trans-3-Hexen-1-ol
Prediction Hob Swissadme 0.0
Exact Mass 100.089
Formal Charge 0.0
Monoisotopic Mass 100.089
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 100.16
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 -1.0882982
Inchi InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
Smiles CC/C=C/CCO
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty acyls