15-phenylpentadecanoic acid

• ChemBase ID: 91034
• Molecular Formular: C21H34O2
• Molecular Mass: 318.49346
• Monoisotopic Mass: 318.25588033
• SMILES: OC(=O)CCCCCCCCCCCCCCc1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
• InChIKey: BKXIGVQZLPZYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-phenylpentadecanoic acid
• IUPAC Traditional name: 15-phenylpentadecanoic acid
• Synonyms: 15-Phenylpentadecanoic acid

Database IDs

• CAS Number: 40228-93-1
• MDL Number: MFCD00040777
• PubChem SID: 162077738
• PubChem CID: 2737151

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7345815
• LogD (pH = 7.4): 4.975446
• Log P: 7.3903866
• Molar Refractivity: 97.1786 cm^3
• Polarizability: 38.41142 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 59-61°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6471

Radiopharmaceutical precursor