Summary

IMPPAT Phytochemical identifier: IMPHY016563

Phytochemical name: Cinnamyl isovalerate

Synonymous chemical names:
cinnamyl isovalerate

External chemical identifiers:
CID:5355855, ChEMBL:CHEMBL4162391, ZINC:ZINC000001677811, FDASRS:5JHK9Y2XRM, SureChEMBL:SCHEMBL382511, MolPort-003-959-985

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Chemical structure information

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

InChI:
InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+

InChIKey:
FOCMOGKCPPTERB-RMKNXTFCSA-N

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

Functional groups:
COC(C)=O, c/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: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.548

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Chemical structure download