Summary

IMPPAT Phytochemical identifier: IMPHY015747

Phytochemical name: Isopentyl cinnamate

Synonymous chemical names:
isoamyl cinnamate

External chemical identifiers:
CID:5273467, ChEMBL:CHEMBL1900511, ZINC:ZINC000001849805, FDASRS:AB60R20S7J, SureChEMBL:SCHEMBL81835, MolPort-003-913-152

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Chemical structure information

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

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

InChIKey:
JFHCDEYLWGVZMX-CMDGGOBGSA-N

DeepSMILES:
CCCCOC=O)/C=C/cccccc6))))))))))))C

Functional groups:
c/C=C/C(=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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.291

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Chemical structure download