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

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Related Compounds

Benzoic Acid
CID 243
Phthalic Acid
CID 1017
Terephthalic Acid
CID 7489
Bexarotene
CID 82146
Isophthalic Acid
CID 8496
P-Toluic Acid
CID 7470
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
Arotinoid acid
CID 5289501
4-Isopropylbenzoic Acid
CID 10820
9-Anthracenecarboxylic acid
CID 2201
3-(Trifluoromethyl)benzoic acid
CID 9963

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).