2-chloro-3-hydroxy(2H5)propyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 172316
• Molecular Formular: C21H37ClO3
• Molecular Mass: 372.96968
• Monoisotopic Mass: 372.24312272
• SMILES: C(C(CO)Cl)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)Cl
• InChI: InChI=1S/C21H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(22)18-23/h6-7,9-10,20,23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
• InChIKey: SRSUTXLNFKKIPX-HZJYTTRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxy(^2H₅)propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: 2-chloro-3-hydroxy(^2H₅)propyl (9Z,12Z)-octadeca-9,12-dienoate
• Synonyms: (9Z,12Z)-9,12-Octadecadienoic Acid 2-Chloro-3-hydroxypropyl-d5 Ester; 2-Chloro-1,3-propanediol-d5 1-Linoleate; rac-1-Linoleoyl-2-chloropropanediol-d5

Database IDs

• PubChem SID: 164228226
• PubChem CID: 71749800

CALCULATED PROPERTIES

• Acid pKa: 14.392312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.601926
• LogD (pH = 7.4): 6.601926
• Log P: 6.601926
• Molar Refractivity: 108.5937 cm^3
• Polarizability: 42.120884 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - L467792

Labelled rac-1-Linoleoyl-2-chloropropanediol (L467790). New lipids in food protein hydrolyzates.