2-[(2-methylphenyl)methyl]propanedioic acid

• ChemBase ID: 74428
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(C(Cc1c(cccc1)C)C(=O)O)O
• Canonical SMILES: OC(=O)C(C(=O)O)Cc1ccccc1C
• InChI: InChI=1S/C11H12O4/c1-7-4-2-3-5-8(7)6-9(10(12)13)11(14)15/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: YVWCGEMMBLBBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)methyl]propanedioic acid
• IUPAC Traditional name: 2-[(2-methylphenyl)methyl]propanedioic acid
• Synonyms: 2-(2-Methylbenzyl)malonic acid

Database IDs

• MDL Number: MFCD00209987
• PubChem SID: 162039347
• PubChem CID: 2737546

CALCULATED PROPERTIES

• Acid pKa: 2.4836283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6100426
• LogD (pH = 7.4): -1.7448379
• Log P: 2.303663
• Molar Refractivity: 53.2995 cm^3
• Polarizability: 20.531904 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true