5-(hydroxymethyl)-2,4-dimethylbenzoic acid

C10H12O3 — CID 89037743

IUPAC5-(hydroxymethyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CO
InChIInChI=1S/C10H12O3/c1-6-3-7(2)9(10(12)13)4-8(6)5-11/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyJWAVQSAQYZNXSJ-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.49
Rot. Bonds2

About 5-(hydroxymethyl)-2,4-dimethylbenzoic acid

5-(hydroxymethyl)-2,4-dimethylbenzoic acid (PubChem CID 89037743) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-2,4-dimethylbenzoic acid
PubChem CID89037743
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-(hydroxymethyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CO
InChIInChI=1S/C10H12O3/c1-6-3-7(2)9(10(12)13)4-8(6)5-11/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyJWAVQSAQYZNXSJ-UHFFFAOYSA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(hydroxymethyl)-2,4-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
CID 162313209
CID 162313209
5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
CID 117379062
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid
CID 107515646
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
CID 91225203
5-tert-butyl-2,4-dimethylbenzoic acid
CID 123469469

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(hydroxymethyl)-2,4-dimethylbenzoic acid (CID 89037743) is 5-(hydroxymethyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(hydroxymethyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(hydroxymethyl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1CO.
What is the InChIKey of 5-(hydroxymethyl)-2,4-dimethylbenzoic acid?
The InChIKey is JWAVQSAQYZNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-3-7(2)9(10(12)13)4-8(6)5-11/h3-4,11H,5H2,1-2H3,(H,12,13).
What are the key properties of 5-(hydroxymethyl)-2,4-dimethylbenzoic acid?
5-(hydroxymethyl)-2,4-dimethylbenzoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 89037743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).