Summary

IMPPAT Phytochemical identifier: IMPHY015561

Phytochemical name: cis-3-Hexenyl phenylacetate

Synonymous chemical names:
cis-3-hexenyl phenylacetate

External chemical identifiers:
CID:5367698, ZINC:ZINC000012153042, FDASRS:8XZ0MZ4575, SureChEMBL:SCHEMBL872940

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Chemical structure information

SMILES:
CC/C=CCCOC(=O)Cc1ccccc1

InChI:
InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-

InChIKey:
FJKFIIYSBXHBCT-ARJAWSKDSA-N

DeepSMILES:
CC/C=CCCOC=O)Ccccccc6

Functional groups:
C/C=CC, COC(C)=O

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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

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.519

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Chemical structure download