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3-Hexenyl acetate, (3E)-

PubChem CID: 5352557

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Compound Synonyms trans-3-Hexenyl acetate, 3681-82-1, [(E)-hex-3-enyl] acetate, (E)-hex-3-en-1-yl acetate, 3-Hexen-1-ol, acetate, (E)-, (E)-3-Hexen-1-yl acetate, (E)-3-Hexenyl acetate, (E)-Hex-3-enyl acetate, 3E-Hexenyl acetate, 3-Hexen-1-ol, 1-acetate, (E)-3-Hexen-1-ol acetate, 3-Hexenyl acetate, (3E)-, (3E)-Hexenyl acetate, 1708-82-3, (3E)-3-Hexenyl acetate, 3-Hexen-1-ol, acetate, E556G2EOZD, 3-Hexen-1-ol, 1-acetate, (3E)-, (E)-3-Hexenol acetate, 3-Hexen-1-ol, acetate, (3E)-, EINECS 216-965-8, EINECS 222-962-2, (E)-Hex-3-enol acetate, AI3-33358, trans-3-Hexen-1-ol, acetate, FEMA NO. 4413, DTXSID00880889, 3-HEXENYL ACETATE, TRANS-, TRANS-3-HEXEN-1-OL ACETATE, 3-Hexen-1-ol,1-acetate, (3E)-, TRANS-3-HEXENYL ACETATE [FHFI], ACETIC ACID TRANS-3-HEXENYL ESTER, ((E)-hex-3-enyl) acetate, UNII-E556G2EOZD, hexenyl acetate (3e-), Acetate(E)-3-Hexen-1-ol, trans-3-hexen-1-yl acetate, (3E)-3-Hexenyl acetate #, SCHEMBL113310, SCHEMBL316945, Acetate(3E)-3-Hexen-1-ol, 1-Acetate(3E)-3-Hexen-1-ol, DTXCID20209770, CHEBI:180297, LMFA07010179, acetic acid (E)-3-hexen-1-yl ester, acetic acid trans-3-hexen-1-yl ester, AKOS006229485, LS-13476, NS00082468, Q27276882
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CC/C=C/CCOC=O)C
Heavy Atom Count 10.0
Classyfire Class Carboxylic acids and derivatives
Description Trans-3-hexenyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Thus, trans-3-hexenyl acetate is considered to be a fatty ester lipid molecule. Trans-3-hexenyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-3-hexenyl acetate has a banana, fruity, and green taste.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 116.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(E)-hex-3-enyl] acetate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 1.9
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C8H14O2
Prediction Swissadme 0.0
Inchi Key NPFVOOAXDOBMCE-SNAWJCMRSA-N
Silicos It Class Soluble
Fcsp3 0.625
Logs -2.168
Rotatable Bond Count 5.0
Logd 1.936
Synonyms (3E)-3-Hexenyl acetate, (3E)-Hexenyl acetate, (E)-3-hexen-1-ol acetate, (E)-3-Hexen-1-yl acetate, (E)-3-hexenol acetate, (E)-3-Hexenyl acetate, (E)-Hex-3-enol acetate, (E)-Hex-3-enyl acetate, 1-Acetate(3e)-3-hexen-1-ol, 3-Hexen-1-ol, 1-acetate, 3-Hexen-1-ol, 1-acetate, (3E)-, 3-Hexen-1-ol, acetate, (3E)-, 3-Hexen-1-ol, acetate, (E)-, 3-hexenylacetate, Acetate(3e)-3-hexen-1-ol, Acetate(e)-3-hexen-1-ol, trans-3-Hexen-1-ol, acetate, trans-3-Hexenyl acetic acid, (e)-3-Hexen-1-ol acetate, (e)-3-Hexen-1-yl acetate, (e)-3-Hexenol acetate, (e)-3-Hexenyl acetate, (e)-Hex-3-enol acetate, (e)-Hex-3-enyl acetate, 1-Acetate(3E)-3-hexen-1-ol, 3-Hexenylacetate, Acetate(3E)-3-hexen-1-ol, 3E-Hexenyl acetic acid, 3-Hexenyl acetate, cis-3-Hexenyl acetate, (3e)-hexenyl acetate, 3-hexenyl acetate
Esol Class Very soluble
Functional Groups C/C=C/C, COC(C)=O
Compound Name 3-Hexenyl acetate, (3E)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 142.099
Formal Charge 0.0
Monoisotopic Mass 142.099
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 142.2
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 -1.5823276
Inchi InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
Smiles CC/C=C/CCOC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Carboxylic acid esters
Np Classifier Superclass Fatty esters

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