3-methyl-3-phenylpentanedioic acid

• ChemBase ID: 242315
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(CC(=O)O)(CC(=O)O)(c1ccccc1)C
• Canonical SMILES: OC(=O)CC(c1ccccc1)(CC(=O)O)C
• InChI: InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: LEHVKCUBJITYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenylpentanedioic acid
• IUPAC Traditional name: 3-methyl-3-phenylpentanedioic acid
• Synonyms: 3-methyl-3-phenylpentanedioic acid

Database IDs

• MDL Number: MFCD00020491
• PubChem SID: 164298225
• PubChem CID: 77814

CALCULATED PROPERTIES

• Acid pKa: 4.0815125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43070585
• LogD (pH = 7.4): -3.926249
• Log P: 1.7669559
• Molar Refractivity: 57.2567 cm^3
• Polarizability: 22.434645 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%