2,5-dimethylbenzene-1,4-dicarboxylic acid

• ChemBase ID: 180157
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(cc(c(cc1C)C(=O)O)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)c(cc1C)C(=O)O
• InChI: InChI=1S/C10H10O4/c1-5-3-8(10(13)14)6(2)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: FKUJGZJNDUGCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2,5-dimethylbenzene-1,4-dicarboxylic acid
• Synonyms: 2,5-Dimethylterephthalic acid

Database IDs

• CAS Number: 6051-66-7
• PubChem SID: 164236067
• PubChem CID: 299989

CALCULATED PROPERTIES

• Acid pKa: 3.2016304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0523568
• LogD (pH = 7.4): -4.0012326
• Log P: 2.3152544
• Molar Refractivity: 50.6528 cm^3
• Polarizability: 18.581387 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true