16-phenylhexadecanoic acid

• ChemBase ID: 91039
• Molecular Formular: C22H36O2
• Molecular Mass: 332.52004
• Monoisotopic Mass: 332.27153039
• SMILES: OC(=O)CCCCCCCCCCCCCCCc1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C22H36O2/c23-22(24)20-16-11-9-7-5-3-1-2-4-6-8-10-13-17-21-18-14-12-15-19-21/h12,14-15,18-19H,1-11,13,16-17,20H2,(H,23,24)
• InChIKey: MFCNMXMQLKDGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-phenylhexadecanoic acid
• IUPAC Traditional name: 16-phenylhexadecanoic acid
• Synonyms: 16-Phenylhexadecanoic acid

Database IDs

• CAS Number: 19629-78-8
• MDL Number: MFCD00040780
• PubChem SID: 162077743
• PubChem CID: 2737143

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.17915
• LogD (pH = 7.4): 5.420015
• Log P: 7.834955
• Molar Refractivity: 101.7796 cm^3
• Polarizability: 40.257103 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6476

Radiopharmaceutical precursor