Summary

IMPPAT Phytochemical identifier: IMPHY015321

Phytochemical name: 3,5-Dimethoxytoluene

Synonymous chemical names:
3, 5-dimethoxytoluene

External chemical identifiers:
CID:77844, ChEBI:141217, ZINC:ZINC000012341538, SureChEMBL:SCHEMBL12501, MolPort-000-154-715

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Chemical structure information

SMILES:
COc1cc(OC)cc(c1)C

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

InChIKey:
RIZBLVRXRWHLFA-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)C

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 Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: -0.246

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Chemical structure download