Summary

IMPPAT Phytochemical identifier: IMPHY008582

Phytochemical name: Methyl 2,4-dihydroxy-3,6-dimethylbenzoate

Synonymous chemical names:
methyl 2,4-dihydroxy-3,6-dimethyl benzoate, methyl 2,4-dihydroxy-3,6-dimethylbenzoate

External chemical identifiers:
CID:78435, ChEMBL:CHEMBL508287, ChEBI:144127, ZINC:ZINC000000239015, FDASRS:12YH9T04QE, SureChEMBL:SCHEMBL113732, MolPort-000-851-917

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Chemical structure information

SMILES:
COC(=O)c1c(C)cc(c(c1O)C)O

InChI:
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3

InChIKey:
UUQHKWMIDYRWHH-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccC)cccc6O))C))O

Functional groups:
cC(=O)OC, cO

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 1.082

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Chemical structure download