2-chloro-3-[(9Z)-octadec-9-enoyloxy](2H5)propyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 172327
• Molecular Formular: C39H69ClO4
• Molecular Mass: 637.41576
• Monoisotopic Mass: 636.48843837
• SMILES: C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(COC(=O)CCCCCCC/C=C\CCCCCCCC)Cl
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)Cl
• InChI: InChI=1S/C39H69ClO4/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/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-
• InChIKey: ZMFJCZXJMLCEFW-LTEAFHAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(9Z)-octadec-9-enoyloxy](^2H₅)propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 2-chloro-3-[(9Z)-octadec-9-enoyloxy](^2H₅)propyl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: (9Z,12Z)-9,12-Octadecadienoic Acid 2-Chloro-3-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl-d5 Ester; rac-1-Linoleoyl-3-oleoyl-2-chloropropanediol-d5

Database IDs

• PubChem SID: 164228237
• PubChem CID: 71749808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.050196
• LogD (pH = 7.4): 14.050196
• Log P: 14.050196
• Molar Refractivity: 192.5037 cm^3
• Polarizability: 75.1957 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - L468012

Labelled rac-1-Linoleoyl-3-oleoyl-2-chloropropanediol (L468010). New lipids in food protein hydrolyzates.