3-methyl-15-phenylpentadecanoic acid

• ChemBase ID: 91037
• Molecular Formular: C22H36O2
• Molecular Mass: 332.52004
• Monoisotopic Mass: 332.27153039
• SMILES: OC(=O)CC(CCCCCCCCCCCCc1ccccc1)C
• Canonical SMILES: OC(=O)CC(CCCCCCCCCCCCc1ccccc1)C
• InChI: InChI=1S/C22H36O2/c1-20(19-22(23)24)15-11-8-6-4-2-3-5-7-9-12-16-21-17-13-10-14-18-21/h10,13-14,17-18,20H,2-9,11-12,15-16,19H2,1H3,(H,23,24)
• InChIKey: GETJXADZUDOMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-15-phenylpentadecanoic acid
• IUPAC Traditional name: 3-methyl-15-phenylpentadecanoic acid
• Synonyms: 15-Phenyl-3-methylpentadecanoic acid

Database IDs

• CAS Number: 116754-80-4
• MDL Number: MFCD00040787
• PubChem SID: 162077741
• PubChem CID: 2737146

CALCULATED PROPERTIES

• Acid pKa: 4.9983754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.057247
• LogD (pH = 7.4): 5.3052683
• Log P: 7.677406
• Molar Refractivity: 101.7272 cm^3
• Polarizability: 40.257103 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 37-39°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6474

Radiopharmaceutical precursor