methyl 15-phenylpentadecanoate

• ChemBase ID: 91036
• Molecular Formular: C22H36O2
• Molecular Mass: 332.52004
• Monoisotopic Mass: 332.27153039
• SMILES: O=C(CCCCCCCCCCCCCCc1ccccc1)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C22H36O2/c1-24-22(23)20-16-11-9-7-5-3-2-4-6-8-10-13-17-21-18-14-12-15-19-21/h12,14-15,18-19H,2-11,13,16-17,20H2,1H3
• InChIKey: ABOXOJMJRBLUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 15-phenylpentadecanoate
• IUPAC Traditional name: methyl 15-phenylpentadecanoate
• Synonyms: Methyl 15-phenylpentadecanoate

Database IDs

• CAS Number: 88336-99-6
• MDL Number: MFCD00040768
• PubChem SID: 162077740
• PubChem CID: 2736931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5362806
• LogD (pH = 7.4): 7.5362806
• Log P: 7.5362806
• Molar Refractivity: 101.9477 cm^3
• Polarizability: 40.519466 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-39°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6473

Radiopharmaceutical precursor