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3-Hexenyl benzoate, (3Z)-

PubChem CID: 5367706

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Compound Synonyms cis-3-Hexenyl benzoate, 25152-85-6, (3Z)-Hex-3-en-1-yl benzoate, FEMA No. 3688, (Z)-3-Hexenyl benzoate, 3-Hexenyl benzoate, (Z)-, 3-Hexen-1-ol, benzoate, (Z)-, [(Z)-hex-3-enyl] benzoate, (Z)-Hex-3-en-1-yl benzoate, 3-Hexenyl benzoate, cis-, (Z)-Hex-3-enyl benzoate, 3-Hexenyl benzoate, (3Z)-, Benzoic Acid cis-3-Hexen-1-yl Ester, 3-Hexen-1-ol, 1-benzoate, (3Z)-, EINECS 246-669-4, DTXSID3047554, AI3-35958, P4871S0YA9, BENZOIC ACID, 3-HEXENYL ESTER, (Z)-, (3Z)-3-Hexenyl benzoate, cis-3-Hexen-1-yl Benzoate, DTXCID1027554, 3-Hexen-1-ol, benzoate, (3Z)-, (z)-3-hexen-1-yl benzoate, UNII-P4871S0YA9, MFCD00036526, 3Z-Hexenyl Benzoate, cis-Hexenyl-3-benzoate, 3-Hexen-1-ol benzoate, Hex-3(Z)-enyl benzoate, cis-3-HEXENYLBENZOATE, [(Z)-hex-3-enyl]benzoate, Z-Hex-3-en-1-yl benzoate, SCHEMBL130434, (3Z)-3-Hexenyl benzoate #, (Z)-3-Hexen-1-ol benzoate, (Z)-3-Hexen-1-yl-benzoate, CHEMBL3182851, BCOXBEHFBZOJJZ-ARJAWSKDSA-, FEMA 3688, Benzoic acid cis-3-hexenyl ester, 3-Hexenyl ester(Z)-Benzoic acid, CHEBI:156235, Tox21_302663, AKOS027320426, NCGC00256635-01, AS-60781, CAS-25152-85-6, B1039, NS00012571, 3-Hexen-1-ol, benzoate, (Z)-(8CI,9CI), D88740, cis-3-Hexenyl benzoate, >=97%, stabilized, FG, Q27286127, InChI=1/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles CC/C=CCCOC=O)cccccc6
Heavy Atom Count 15.0
Classyfire Class Benzene and substituted derivatives
Description Constituent of black tea aromaand is also present in bilberry, lingon berry, cowberry and feijoa fruit and peel. Flavouring agent. cis-3-Hexenyl benzoate is found in tea and fruits.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 203.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P19838
Iupac Name [(Z)-hex-3-enyl] benzoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 4.0
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C13H16O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key BCOXBEHFBZOJJZ-ARJAWSKDSA-N
Silicos It Class Soluble
Fcsp3 0.3076923076923077
Logs -4.042
Rotatable Bond Count 6.0
Logd 3.58
Synonyms (3Z)-3-Hexenyl benzoate, (Z)-3-Hexen-1-ol benzoate, (Z)-3-Hexen-1-yl benzoate, (Z)-3-Hexen-1-yl-benzoate, 3-Hexenyl ester(Z)-benzoic acid, Benzoic acid cis-3-hexenyl ester, Benzoic acid, 3-hexenyl ester, (Z)-, cis-3-Hexenyl benzoate, cis-3-HEXENYLBENZOATE, cis-Hexenyl-3-benzoate, FEMA 3688, Hex-3(Z)-enyl benzoate, Z-hex-3-en-1-yl benzoate, cis-3-Hexenyl benzoic acid, Z-Hex-3-en-1-yl benzoate, (3Z)-Hex-3-en-1-yl benzoic acid, (z )-3-hexenyl benzoate, (z)-3-hexenyl benzoate, (z)-3-hexenyl butyrate, (z)-3-hexenyl-benzoate, (z)-3-hexenylbenzoate, (z)-3-hexyl benzoate, 3-(z)-hexenyl benzoate, 3-hexenyl-benzoate, cis-3-hexenyl benzoate, cis-3-hexenyl-benzoate, cis-3-hexenylbenzoate, cis-hex-3-enyl benzoate, cis-hexenyl-3-benzoate, cis-hexenyl-benzoate
Substituent Name Benzoate ester, Benzylether, Benzoyl, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups C/C=CC, cC(=O)OC
Compound Name 3-Hexenyl benzoate, (3Z)-
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 204.115
Formal Charge 0.0
Monoisotopic Mass 204.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 204.26
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 -3.5516678
Inchi InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
Smiles CC/C=C\CCOC(=O)C1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Benzoic acid esters
Np Classifier Superclass Phenolic acids (C6-C1)

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  • 2. Outgoing r'ship FOUND_IN to/from Alangium Premnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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