heptadec-16-enoic acid

• ChemBase ID: 91052
• Molecular Formular: C17H32O2
• Molecular Mass: 268.43478
• Monoisotopic Mass: 268.24023026
• SMILES: OC(=O)CCCCCCCCCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-16H2,(H,18,19)
• InChIKey: KMWWFKLFHOTNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadec-16-enoic acid
• IUPAC Traditional name: heptadec-16-enoic acid
• Synonyms: 16-Heptadecenoic acid

Database IDs

• CAS Number: 65119-97-3
• MDL Number: MFCD00040781
• PubChem SID: 162077756
• PubChem CID: 152958

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.741358
• LogD (pH = 7.4): 3.9822228
• Log P: 6.3971634
• Molar Refractivity: 81.7287 cm^3
• Polarizability: 32.32039 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55-56°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6492

Radiopharmaceutical precursor