Summary

IMPPAT Phytochemical identifier: IMPHY015315

Phytochemical name: 3,4-Dimethoxytoluene

Synonymous chemical names:
3, 4-dimethoxytoluene, 3,4-dimethoxytoluene

External chemical identifiers:
CID:68126, ChEMBL:CHEMBL273904, ZINC:ZINC000012358773, FDASRS:349X0G2SSF, SureChEMBL:SCHEMBL12518, MolPort-002-497-982

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Chemical structure information

SMILES:
COc1cc(C)ccc1OC

InChI:
InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3

InChIKey:
GYPMBQZAVBFUIZ-UHFFFAOYSA-N

DeepSMILES:
COcccC)ccc6OC

Functional groups:
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-Likeness score: -0.422

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Chemical structure download