hexadecyl octadeca-9,12-dienoate

• ChemBase ID: 109095
• Molecular Formular: C34H64O2
• Molecular Mass: 504.87076
• Monoisotopic Mass: 504.49063129
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3
• InChIKey: MJCPRFASSBVGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl octadeca-9,12-dienoate
• IUPAC Traditional name: hexadecyl octadeca-9,12-dienoate
• Synonyms: CETYL LINOLEATE

Database IDs

• PubChem SID: 162106270
• PubChem CID: 15920114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.226494
• LogD (pH = 7.4): 13.226494
• Log P: 13.226494
• Molar Refractivity: 162.3735 cm^3
• Polarizability: 63.732166 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209835

MP Biomedicals Rare Chemical collection