Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001001

Phytochemical name: Methylisoeugenol

Synonymous chemical names:
methyl isoeugenol', eugenol iso, methyl ether, methylisoeugenol, trans-methyl isoeugenol, methyl isoeugenol, methyl-isoeugenol, trans-methylisoeugenol, Methylisoeugenol, trans‐methyl isoeugenol

External chemical identifiers:
CID:CID_637776, ChEMBL:CHEMBL465829, ChEBI:CHEBI:6877, ZINC:ZINC000000404370, FDASRS:J6M6C71VVR, SureChEMBL:SCHEMBL112937, MolPort-000-698-027

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Chemical structure information

SMILES:
C/C=C/c1ccc(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/b5-4+

InChIKey:
NNWHUJCUHAELCL-SNAWJCMRSA-N

DeepSMILES:
C/C=C/cccccc6)OC)))OC

Functional groups:
cOC, c/C=C/C

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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