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

• ChemBase ID: 172328
• Molecular Formular: C39H70O5
• Molecular Mass: 618.9701
• Monoisotopic Mass: 618.52232534
• SMILES: C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)CO
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO
• InChI: InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-
• InChIKey: FQNNBQJKEBDPQS-LTEAFHAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: (9Z,12Z)-9,12-Octadecadienoic Acid (2S)-3-Hydroxy-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl Ester; D-2-Oleo-1-linolein; D-α-Linoleoyl-β-oleoylglycerin; 1-Linoleoyl-2-oleoyl-rac-glycerol

Database IDs

• CAS Number: 2632-59-9
• PubChem SID: 164228238
• PubChem CID: 45039657

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.695603
• LogD (pH = 7.4): 12.695603
• Log P: 12.695603
• Molar Refractivity: 189.4527 cm^3
• Polarizability: 74.009865 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L468060

A α,β-diglyceride with residues of oleic and linoleic acids. A component of vegetable oils and animal fats.

REFERENCES

• Litchfield, J., et al.: Biotechnol. Bioeng., 9, 289 (1967)
• Hammond, J., et al.: J. Sci. Food Agric., 26, 835 (1967)