Summary

IMPPAT Phytochemical identifier: IMPHY011696

Phytochemical name: cis-3-Hexenyl benzoate

Synonymous chemical names:
(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

External chemical identifiers:
CID:5367706, ChEMBL:CHEMBL3182851, ChEBI:156235, ZINC:ZINC000012402005, FDASRS:P4871S0YA9, SureChEMBL:SCHEMBL130434, MolPort-003-960-155

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Chemical structure information

SMILES:
CC/C=CCCOC(=O)c1ccccc1

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-

InChIKey:
BCOXBEHFBZOJJZ-ARJAWSKDSA-N

DeepSMILES:
CC/C=CCCOC=O)cccccc6

Functional groups:
C/C=CC, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.587

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Chemical structure download