1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase ID: 176198
• Molecular Formular: C37H65ClO4
• Molecular Mass: 609.3626
• Monoisotopic Mass: 608.45713824
• SMILES: C(C(CCl)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCl
• InChI: InChI=1S/C37H65ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5-,13-11-,18-17-
• InChIKey: BQELFFWURYQYQN-SVNQLWEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164232108
• PubChem CID: 71751448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.161058
• LogD (pH = 7.4): 13.161058
• Log P: 13.161058
• Molar Refractivity: 183.3017 cm^3
• Polarizability: 71.50404 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 33
• 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 - P158852

Labelled lipids. New lipids in food protein hydrolyzates.