3-phenylpentane-1,3,5-tricarboxylic acid

• ChemBase ID: 797255
• Molecular Formular: C14H16O6
• Molecular Mass: 280.27324
• Monoisotopic Mass: 280.09468823
• SMILES: C(CC(CCC(=O)O)(C(=O)O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C14H16O6/c15-11(16)6-8-14(13(19)20,9-7-12(17)18)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)(H,17,18)(H,19,20)
• InChIKey: ALQUEZJBMOSAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpentane-1,3,5-tricarboxylic acid
• IUPAC Traditional name: 3-phenylpentane-1,3,5-tricarboxylic acid
• Synonyms: 3-Phenylpentane-1,3,5-tricarboxylic acid

Database IDs

• CAS Number: 17724-90-2

CALCULATED PROPERTIES

• Acid pKa: 3.6227725
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1106489
• LogD (pH = 7.4): -7.17456
• Log P: 1.8477858
• Molar Refractivity: 68.1759 cm^3
• Polarizability: 26.717499 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%