10-oxo-10-phenyldecanoic acid

• ChemBase ID: 108266
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: OC(=O)CCCCCCCCC(=O)c1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C16H22O3/c17-15(14-10-6-5-7-11-14)12-8-3-1-2-4-9-13-16(18)19/h5-7,10-11H,1-4,8-9,12-13H2,(H,18,19)
• InChIKey: KZXDTTMFTKLRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-oxo-10-phenyldecanoic acid
• IUPAC Traditional name: 10-oxo-10-phenyldecanoic acid
• Synonyms: 9-BENZOYLNONANOIC ACID

Database IDs

• CAS Number: 6712-10-3
• PubChem SID: 162095623
• PubChem CID: 298877

CALCULATED PROPERTIES

• Acid pKa: 5.0211167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4201725
• LogD (pH = 7.4): 1.6721412
• Log P: 4.023168
• Molar Refractivity: 74.9601 cm^3
• Polarizability: 29.303848 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206725

MP Biomedicals Rare Chemical collection