2,4,5-trimethylbenzoic acid

C10H12O2 — CID 10714

IUPAC2,4,5-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1C
InChIInChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)
InChIKeyQENJZWZWAWWESF-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.31
Rot. Bonds1

About 2,4,5-trimethylbenzoic acid

2,4,5-trimethylbenzoic acid (PubChem CID 10714) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2,4,5-trimethylbenzoic acid.

Molecular Properties

Compound Name2,4,5-trimethylbenzoic acid
PubChem CID10714
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2,4,5-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1C
InChIInChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)
InChIKeyQENJZWZWAWWESF-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,4,5-trimethylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethylbenzoic acid?
The IUPAC name of 2,4,5-trimethylbenzoic acid (CID 10714) is 2,4,5-trimethylbenzoic acid.
What is the SMILES notation for 2,4,5-trimethylbenzoic acid?
The canonical SMILES for 2,4,5-trimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1C.
What is the InChIKey of 2,4,5-trimethylbenzoic acid?
The InChIKey is QENJZWZWAWWESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2,4,5-trimethylbenzoic acid?
2,4,5-trimethylbenzoic acid has a molecular weight of 164.20 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylbenzoic acid is sourced from PubChem (CID 10714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).