Summary

IMPPAT Phytochemical identifier: IMPHY016998

Phytochemical name: 2,4-Dimethylbenzoic acid

Synonymous chemical names:
dimethyl benzoic acid (2,4)

External chemical identifiers:
CID:11897, ChEBI:64811, ZINC:ZINC000000388239, FDASRS:1QJD7P2UWB, SureChEMBL:SCHEMBL107259, MolPort-001-791-855

---

Chemical structure information

SMILES:
Cc1ccc(c(c1)C)C(=O)O

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

InChIKey:
BKYWPNROPGQIFZ-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C))C=O)O

Functional groups:
cC(=O)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: -0.706

---

Chemical structure download