2-({4-[dicarboxy(methyl)methyl]phenyl}methyl)-2-methylpropanedioic acid

• ChemBase ID: 167017
• Molecular Formular: C15H16O8
• Molecular Mass: 324.28274
• Monoisotopic Mass: 324.08451747
• SMILES: c1cc(ccc1C(C(=O)O)(C(=O)O)C)CC(C(=O)O)(C(=O)O)C
• Canonical SMILES: OC(=O)C(C(=O)O)(Cc1ccc(cc1)C(C(=O)O)(C(=O)O)C)C
• InChI: InChI=1S/C15H16O8/c1-14(10(16)17,11(18)19)7-8-3-5-9(6-4-8)15(2,12(20)21)13(22)23/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
• InChIKey: ZEKFTEFIUIONLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[dicarboxy(methyl)methyl]phenyl}methyl)-2-methylpropanedioic acid
• IUPAC Traditional name: 2-({4-[dicarboxy(methyl)methyl]phenyl}methyl)-2-methylpropanedioic acid
• Synonyms: 2-[4-(2,2-Dicarboxy-propyl)-phenyl]-2-methylmalonic Acid; [[4-(1,1-Dicarboxyethyl)phenyl]methyl]methyl-propanedioic Acid; 2-[4-(1,1-Dicarboethoxy)benzyl]-2-methyl Malonic Acid

Database IDs

• CAS Number: 189287-73-8
• PubChem SID: 162261150
• PubChem CID: 10567973

CALCULATED PROPERTIES

• Acid pKa: 2.150181
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.8339374
• LogD (pH = 7.4): -7.517263
• Log P: 2.2746973
• Molar Refractivity: 74.8596 cm^3
• Polarizability: 29.208187 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• Apperance: White Solid