Summary

IMPPAT Phytochemical identifier: IMPHY016945

Phytochemical name: (Z)-3-Hexenoic acid benzyl ester

Synonymous chemical names:
benzyl (z)-3-hexenoate

External chemical identifiers:
CID:102487517

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Chemical structure information

SMILES:
CC/C=CCC(=O)OCc1ccccc1

InChI:
InChI=1S/C13H16O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h3-9H,2,10-11H2,1H3/b5-3-

InChIKey:
FZMSRPFXFCMZKW-HYXAFXHYSA-N

DeepSMILES:
CC/C=CCC=O)OCcccccc6

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

ClassyFire Subclass: Benzyloxycarbonyls

NP-Likeness score: 0.603

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Chemical structure download