Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000419

Phytochemical name: Methyl cinnamate

Synonymous chemical names:
methyl cinnamate, (E)-methyl cinnamate, cinnamic-acid-methyl-ester, methyl (e)-cinnamate, methyltrans-cinnamate, Methyl cinnamate, methyl (e)-cinnamate (9), trans-methyl cinnamate, methylcinnamate, (E)-Methyl cinnamate, methyl(e)-cinnamate, me-cinnamate, (e)-methyl-cinnamate, methyl-cinnamate

External chemical identifiers:
CID:CID_637520, ChEMBL:CHEMBL55060, ChEBI:CHEBI:6857, ZINC:ZINC000000896129, FDASRS:533CV2ZCQL, SureChEMBL:SCHEMBL101530, MolPort-001-783-139

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Chemical structure information

SMILES:
COC(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

InChIKey:
CCRCUPLGCSFEDV-BQYQJAHWSA-N

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

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: 0.396

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Chemical structure download