1-chloro-3-[(9Z)-octadec-9-enoyloxy](2H5)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase ID: 175854
• Molecular Formular: C39H67ClO4
• Molecular Mass: 635.39988
• Monoisotopic Mass: 634.4727883
• SMILES: C(C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCl
• InChI: InChI=1S/C39H67ClO4/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/h6,8,12,14,17-20,37H,3-5,7,9-11,13,15-16,21-36H2,1-2H3/b8-6-,14-12-,19-17-,20-18-
• InChIKey: YDEVHEQAUHEJSR-XEKZTXPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(9Z)-octadec-9-enoyloxy](^2H₅)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC Traditional name: 1-chloro-3-[(9Z)-octadec-9-enoyloxy](^2H₅)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• Synonyms: rac 1-Oleoyl-2-linolenoyl-3-chloropropanediol-d5

Database IDs

• PubChem SID: 164231764
• PubChem CID: 71751313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.688273
• LogD (pH = 7.4): 13.688273
• Log P: 13.688273
• Molar Refractivity: 193.6203 cm^3
• Polarizability: 74.95431 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 34
• 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 - O530402

Labelled 1-Oleoyl-2-linolenoyl-3-chloropropanediol (O530400). New lipids in food protein hydrolyzates.