2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 172333
• Molecular Formular: C57H104O6
• Molecular Mass: 885.43206
• Monoisotopic Mass: 884.78329105
• SMILES: C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,54H,4-15,17-18,20-24,26,29,31-53H2,1-3H3/b19-16-,28-25-,30-27-
• InChIKey: CNGSOZKJBWHOEG-VBOJLMESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: (9Z,12Z)-9,12-Octadecadienoic Acid 2-[[(9Z)-1-Oxo-9-octadecen-1-yl]oxy]-3-[(1-oxooctadecyl)oxy]propyl Ester; 2-Oleo-3-stearo-1-linolein; 1-Stearo-2-oleo-3-linolein; 3-Linoleo-2-oleo-1-stearin; 1-Linoleoyl-2-oleoyl-3-stearoyl-rac-glycerol

Database IDs

• CAS Number: 135092-48-7
• PubChem SID: 164228243
• PubChem CID: 25241521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.505795
• LogD (pH = 7.4): 20.505795
• Log P: 20.505795
• Molar Refractivity: 272.2461 cm^3
• Polarizability: 107.34218 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L468100

A triglyceride with residues of oleic, linoleic and stearic acids. A component of sunflower seed oil.Density =0.9044Refractive Index 1.4661 at 589nm.

REFERENCES

• Byrdwell, W., et al.: Lipids, 36, 327 (2001)
• Laakso, P., et al.: Eur. J. Lipid Sci. Technol., 104, 43 (2001)