Summary

IMPPAT Phytochemical identifier: IMPHY007977

Phytochemical name: Benzoic acid 1-hexenyl ester

Synonymous chemical names:
hexenyl benzoate

External chemical identifiers:
CID:15193511, ZINC:ZINC000034496693, SureChEMBL:SCHEMBL7934395

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Chemical structure information

SMILES:
CCCC/C=C/OC(=O)c1ccccc1

InChI:
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+

InChIKey:
ALTSDDHTSDGUCM-DHZHZOJOSA-N

DeepSMILES:
CCCC/C=C/OC=O)cccccc6

Functional groups:
cC(=O)O/C=C/C

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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: 1.098

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Chemical structure download