2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase ID: 172329
• Molecular Formular: C39H66O5
• Molecular Mass: 614.93834
• Monoisotopic Mass: 614.49102521
• SMILES: C(C(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O
• InChI: InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-
• InChIKey: NSOPMDWAJHPKTH-LOYOHVQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC Traditional name: 2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• Synonyms: (9Z,12Z,15Z)-2-Hydroxy-3-[[(9Z,12Z)-1-oxo-9,9,12,15-octadecatrienoic Acid 12-Octadecadien-1-yl]oxy]propyl Ester; (all-Z)-9,12,15-Octadecatrienoic Acid 2-Hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl Ester,; rac-1-Linoleoyl-3-linolenoyl-propanetriol

Database IDs

• CAS Number: 126374-41-2
• PubChem SID: 164228239
• PubChem CID: 71749809

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 11.97176
• LogD (pH = 7.4): 11.97176
• Log P: 11.97176
• Molar Refractivity: 191.6859 cm^3
• Polarizability: 73.5351 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L468070

New lipids in food protein hydrolyzates.