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

• ChemBase ID: 175856
• Molecular Formular: C39H69ClO4
• Molecular Mass: 637.41576
• Monoisotopic Mass: 636.48843837
• SMILES: C(C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCl
• InChI: InChI=1S/C39H69ClO4/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/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3/b14-12-,19-17-,20-18-
• InChIKey: LIBNDJOBAGMROQ-RQOIEFAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(9Z)-octadec-9-enoyloxy](^2H₅)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 1-chloro-3-[(9Z)-octadec-9-enoyloxy](^2H₅)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: rac 1-Oleoyl-2-linoleoyl-3-chloropropanediol-d5

Database IDs

• PubChem SID: 164231766
• PubChem CID: 71751315

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: 75.192505 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O530502

Labelled 1-Oleoyl-2-linoleoyl-3-chloropropanediol (O530500). New lipids in food protein hydrolyzates.