1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase ID: 172330
• Molecular Formular: C39H65ClO4
• Molecular Mass: 633.384
• Monoisotopic Mass: 632.45713824
• SMILES: C(C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCl)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCl
• InChI: InChI=1S/C39H65ClO4/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/h6,8,11-14,17-20,37H,3-5,7,9-10,15-16,21-36H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-
• InChIKey: RNQDQJFAEAQNIS-DYXXURTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC Traditional name: 1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• Synonyms: rac 1-Linoleoyl-2-linolenoyl-3-chloropropanediol

Database IDs

• PubChem SID: 164228240
• PubChem CID: 71749810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.326352
• LogD (pH = 7.4): 13.326352
• Log P: 13.326352
• Molar Refractivity: 194.7369 cm^3
• Polarizability: 74.72092 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L468080

New lipids in food protein hydrolyzates.