1-chloro-3-[(1,2-13C2)hexadecanoyloxy](2-13C)propan-2-yl (1,2-13C2)hexadecanoate

• ChemBase ID: 162385
• Molecular Formular: C35H67ClO4
• Molecular Mass: 592.32035419
• Monoisotopic Mass: 591.48956249
• SMILES: [13C](=O)(OC[13CH](O[13C](=O)[13CH2]CCCCCCCCCCCCCC)CCl)[13CH2]CCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC[13CH2][13C](=O)OC[13CH](O[13C](=O)[13CH2]CCCCCCCCCCCCCC)CCl
• InChI: InChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3/i29+1,30+1,33+1,34+1,35+1
• InChIKey: MQWXVGSHNINWHB-GTQNAZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(1,2-^1^3C₂)hexadecanoyloxy](2-^1^3C)propan-2-yl (1,2-^1^3C₂)hexadecanoate
• IUPAC Traditional name: 1-chloro-3-[(1,2-^1^3C₂)hexadecanoyloxy](2-^1^3C)propan-2-yl (1,2-^1^3C₂)hexadecanoate
• Synonyms: Hexadecanoic Acid 1,1’-[1-Chloromethyl)-1,2-ethanediyl] Ester-13C5; 3-Chloropropane-1,2-diol Dipalmiate-13C5; rac 1,2-Di-palmitoyl-3-chloropropanediol-13C5; 3-MCPD-1,2-dipalmitoyl ester-13C5; rac 1,2-Bis-palmitoyl-3-chloropropanediol-13C5

Database IDs

• CAS Number: 1246815-94-0
• PubChem SID: 162256520
• PubChem CID: 71314102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.357686
• LogD (pH = 7.4): 13.357686
• Log P: 13.357686
• Molar Refractivity: 170.7499 cm^3
• Polarizability: 68.53895 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B515203

A fatty acid esters of 3-chloropropane-1,2-diol.