1-chloro-3-[(trimethylsilyl)oxy]propan-2-yl (9Z)-octadec-9-enoate

• ChemBase ID: 179255
• Molecular Formular: C24H47ClO3Si
• Molecular Mass: 447.16668
• Monoisotopic Mass: 446.29829958
• SMILES: C(CCCCCC/C=C\CCCCCCCC(=O)OC(CO[Si](C)(C)C)CCl)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO[Si](C)(C)C)CCl
• InChI: InChI=1S/C24H47ClO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)28-23(21-25)22-27-29(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-
• InChIKey: HPILEMZURVPDCN-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-[(trimethylsilyl)oxy]propan-2-yl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 1-chloro-3-[(trimethylsilyl)oxy]propan-2-yl (9Z)-octadec-9-enoate
• Synonyms: (9Z)-1-O-Trimethylsilyl-9-octadecenoic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester; rac 1-O-Trimethylsilyl 2-Oleoyl-3-chloropropanediol

Database IDs

• PubChem SID: 164235165
• PubChem CID: 71752840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.3427
• LogD (pH = 7.4): 8.3427
• Log P: 8.3427
• Molar Refractivity: 123.603 cm^3
• Polarizability: 50.894012 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - T796870

2-Oleoyl-3-chloropropanediol intermediate.