2-(3-methylphenyl)pentanedioic acid

• ChemBase ID: 112195
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: Cc1cc(ccc1)C(CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-8-3-2-4-9(7-8)10(12(15)16)5-6-11(13)14/h2-4,7,10H,5-6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: LZIXRAFQZTVBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)pentanedioic acid
• IUPAC Traditional name: 2-(3-methylphenyl)pentanedioic acid
• Synonyms: m-TOLYLGLUTARIC ACID

Database IDs

• PubChem SID: 162106655
• PubChem CID: 44135728

CALCULATED PROPERTIES

• Acid pKa: 4.0532274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.008964889
• LogD (pH = 7.4): -3.4754918
• Log P: 2.2362974
• Molar Refractivity: 57.8487 cm^3
• Polarizability: 22.359661 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222877

MP Biomedicals Rare Chemical collection