3,3-dimethyl-15-phenylpentadecanoic acid

• ChemBase ID: 91038
• Molecular Formular: C23H38O2
• Molecular Mass: 346.54662
• Monoisotopic Mass: 346.28718046
• SMILES: OC(=O)CC(CCCCCCCCCCCCc1ccccc1)(C)C
• Canonical SMILES: OC(=O)CC(CCCCCCCCCCCCc1ccccc1)(C)C
• InChI: InChI=1S/C23H38O2/c1-23(2,20-22(24)25)19-15-10-8-6-4-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18H,3-10,12,15-16,19-20H2,1-2H3,(H,24,25)
• InChIKey: IIXIPDOWHXYAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-15-phenylpentadecanoic acid
• IUPAC Traditional name: 3,3-dimethyl-15-phenylpentadecanoic acid
• Synonyms: 15-Phenyl-3,3-dimethyl-pentadecanoic acid

Database IDs

• CAS Number: 104426-54-2
• MDL Number: MFCD00040786
• PubChem SID: 162077742
• PubChem CID: 2737130

CALCULATED PROPERTIES

• Acid pKa: 5.037107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.3863926
• LogD (pH = 7.4): 5.6413107
• Log P: 7.9774528
• Molar Refractivity: 106.2023 cm^3
• Polarizability: 42.102898 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-40°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6475

Radiopharmaceutical precursor