3-chloro-2-(octadecanoyloxy)(2H5)propyl (9Z)-octadec-9-enoate

• ChemBase ID: 175862
• Molecular Formular: C39H73ClO4
• Molecular Mass: 641.44752
• Monoisotopic Mass: 640.5197385
• SMILES: C(C(OC(=O)CCCCCCCCCCCCCCCCC)CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)CCl
• InChI: InChI=1S/C39H73ClO4/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/h17,19,37H,3-16,18,20-36H2,1-2H3/b19-17-
• InChIKey: RDDRRJZMDSQIKB-ZPHPHTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(octadecanoyloxy)(^2H₅)propyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 3-chloro-2-(octadecanoyloxy)(^2H₅)propyl (9Z)-octadec-9-enoate
• Synonyms: rac 1-Oleoyl-2-stearoyl-3-chloropropanediol-d5

Database IDs

• PubChem SID: 164231772
• PubChem CID: 71751318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.774038
• LogD (pH = 7.4): 14.774038
• Log P: 14.774038
• Molar Refractivity: 190.2705 cm^3
• Polarizability: 75.66961 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O532902

Labelled 1-Oleoyl-2-stearoyl-3-chloropropanediol (O532900). New lipids in food protein hydrolyzates.