ethyl 12-chloro-12-oxododecanoate

• ChemBase ID: 168302
• Molecular Formular: C14H25ClO3
• Molecular Mass: 276.7995
• Monoisotopic Mass: 276.14922234
• SMILES: C(CCCCCCCCCC(=O)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCCCCCCC(=O)Cl
• InChI: InChI=1S/C14H25ClO3/c1-2-18-14(17)12-10-8-6-4-3-5-7-9-11-13(15)16/h2-12H2,1H3
• InChIKey: QUYUIJCLWKVWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 12-chloro-12-oxododecanoate
• IUPAC Traditional name: ethyl 12-chloro-12-oxododecanoate
• Synonyms: 12-Chloro-12-oxo-dodecanoic Acid Ethyl Ester; 11-Chlorocarbonylundecanoic Acid Ethyl Ester; 12-Chloro-12-oxododecanoic Acid Ethyl Ester; Dodecanedioic Acid Ethyl Ester Chloride; 11-Ethoxycarbonyldodecanoyl Chloride

Database IDs

• CAS Number: 14812-19-2
• PubChem SID: 162262434
• PubChem CID: 4343651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.194098
• LogD (pH = 7.4): 4.194098
• Log P: 4.194098
• Molar Refractivity: 73.7212 cm^3
• Polarizability: 29.230095 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil