Summary

IMPPAT Phytochemical identifier: IMPHY015378

Phytochemical name: 4-Methoxy-2,3,6-trimethylphenol

Synonymous chemical names:
4-methoxy-2, 3, 6-trimethylphenol

External chemical identifiers:
CID:297360, ZINC:ZINC000001673653, MolPort-022-895-850

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Chemical structure information

SMILES:
COc1cc(C)c(c(c1C)C)O

InChI:
InChI=1S/C10H14O2/c1-6-5-9(12-4)7(2)8(3)10(6)11/h5,11H,1-4H3

InChIKey:
SJIRRMZHJWPOCJ-UHFFFAOYSA-N

DeepSMILES:
COcccC)ccc6C))C))O

Functional groups:
cO, 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: Phenols

ClassyFire Subclass: Methoxyphenols

NP-Likeness score: 0.569

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Chemical structure download