Summary

IMPPAT Phytochemical identifier: IMPHY012069

Phytochemical name: Methyl isoeugenol

Synonymous chemical names:
cis-methyl isoeugenol, methyl cis-isoeugnol

External chemical identifiers:
CID:7128, ChEBI:14469, MolPort-006-110-439

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Chemical structure information

SMILES:
CC=Cc1ccc(c(c1)OC)OC

InChI:
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3

InChIKey:
NNWHUJCUHAELCL-UHFFFAOYSA-N

DeepSMILES:
CC=Ccccccc6)OC)))OC

Functional groups:
cC=CC, 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: 0.439

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Chemical structure download