Summary

IMPPAT Phytochemical identifier: IMPHY016995

Phytochemical name: 2,3-Dimethylbenzoic acid

Synonymous chemical names:
dimethyl benzoic acid (2,3)

External chemical identifiers:
CID:11782, ChEBI:64823, ZINC:ZINC000000160547, FDASRS:7IRP8CA267, SureChEMBL:SCHEMBL56188, MolPort-001-768-102

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Chemical structure information

SMILES:
OC(=O)c1cccc(c1C)C

InChI:
InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey:
RIZUCYSQUWMQLX-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6C))C

Functional groups:
cC(=O)O

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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: Simple phenolic acids

NP-Likeness score: -0.696

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Chemical structure download