4,7-dioxo-7-phenylheptanoic acid

• ChemBase ID: 255249
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C(=O)(CCC(=O)CCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CCC(=O)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C13H14O4/c14-11(7-9-13(16)17)6-8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
• InChIKey: DCNLNHPQCXZOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dioxo-7-phenylheptanoic acid
• IUPAC Traditional name: 4,7-dioxo-7-phenylheptanoic acid
• Synonyms: 4,7-dioxo-7-phenylheptanoic acid

Database IDs

• CAS Number: 6336-53-4
• MDL Number: MFCD00020544
• PubChem SID: 164311159
• PubChem CID: 80634

CALCULATED PROPERTIES

• Acid pKa: 3.950142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04716048
• LogD (pH = 7.4): -1.6767212
• Log P: 1.5102444
• Molar Refractivity: 61.7985 cm^3
• Polarizability: 23.882412 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%