3,4-dimethylbenzoic acid

C9H10O2 — CID 12073

IUPAC3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
InChIKeyOPVAJFQBSDUNQA-UHFFFAOYSA-N
MW150.18 g/mol
LogP2.00
Rot. Bonds1

About 3,4-dimethylbenzoic acid

3,4-dimethylbenzoic acid (PubChem CID 12073) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 3,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3,4-dimethylbenzoic acid
PubChem CID12073
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
InChIKeyOPVAJFQBSDUNQA-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzoic acid?
The IUPAC name of 3,4-dimethylbenzoic acid (CID 12073) is 3,4-dimethylbenzoic acid.
What is the SMILES notation for 3,4-dimethylbenzoic acid?
The canonical SMILES for 3,4-dimethylbenzoic acid is Cc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3,4-dimethylbenzoic acid?
The InChIKey is OPVAJFQBSDUNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11).
What are the key properties of 3,4-dimethylbenzoic acid?
3,4-dimethylbenzoic acid has a molecular weight of 150.18 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzoic acid is sourced from PubChem (CID 12073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).