Summary

IMPPAT Phytochemical identifier: IMPHY008744

Phytochemical name: 2-Propenoic acid, 3-(4-methylphenyl)-, ethyl ester

Synonymous chemical names:
ethyl-p-methyl cinnamate

External chemical identifiers:
CID:334099, MolPort-019-904-146

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Chemical structure information

SMILES:
CCOC(=O)C=Cc1ccc(cc1)C

InChI:
InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3

InChIKey:
IMKVSWPEZCELRM-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)C=Ccccccc6))C

Functional groups:
cC=CC(=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: -0.108

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Chemical structure download