17-iodoheptadecanoic acid

• ChemBase ID: 91051
• Molecular Formular: C17H33IO2
• Molecular Mass: 396.34719
• Monoisotopic Mass: 396.1525283
• SMILES: OC(=O)CCCCCCCCCCCCCCCCI
• Canonical SMILES: ICCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C17H33IO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)
• InChIKey: UBQLJCFBCITRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-iodoheptadecanoic acid
• IUPAC Traditional name: 17-iodoheptadecanoic acid
• Synonyms: 17-Iodoheptadecanoic acid

Database IDs

• CAS Number: 60451-92-5
• MDL Number: MFCD00040783
• PubChem SID: 162077755
• PubChem CID: 2736656

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5790324
• LogD (pH = 7.4): 4.819897
• Log P: 7.2348375
• Molar Refractivity: 94.8965 cm^3
• Polarizability: 37.413456 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6491

Radiopharmaceutical precursor