Summary

IMPPAT Phytochemical identifier: IMPHY015313

Phytochemical name: 3,4-Dimethoxycinnamyl acetate

Synonymous chemical names:
3,4-dimethoxycinnamyl acetate

External chemical identifiers:
CID:5387771, ChEMBL:CHEMBL1965921, ChEBI:86550, SureChEMBL:SCHEMBL18424967

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Chemical structure information

SMILES:
COc1cc(/C=C/COC(=O)C)ccc1OC

InChI:
InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+

InChIKey:
MVLZLHBOBVWBQS-SNAWJCMRSA-N

DeepSMILES:
COccc/C=C/COC=O)C))))))ccc6OC

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

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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: Methoxybenzenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.761

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Chemical structure download