methyl 18,18-dichlorooctadecanoate

• ChemBase ID: 108212
• Molecular Formular: C19H36Cl2O2
• Molecular Mass: 367.39394
• Monoisotopic Mass: 366.20923575
• SMILES: COC(=O)CCCCCCCCCCCCCCCCC(Cl)Cl
• Canonical SMILES: COC(=O)CCCCCCCCCCCCCCCCC(Cl)Cl
• InChI: InChI=1S/C19H36Cl2O2/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h18H,2-17H2,1H3
• InChIKey: UFFPXRZVLKESJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 18,18-dichlorooctadecanoate
• IUPAC Traditional name: methyl 18,18-dichlorooctadecanoate
• Synonyms: METHYL DICHLOROSTEARATE

Database IDs

• PubChem SID: 162106185
• PubChem CID: 44135866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.649526
• LogD (pH = 7.4): 7.649526
• Log P: 7.649526
• Molar Refractivity: 101.1989 cm^3
• Polarizability: 40.136898 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206486

MP Biomedicals Rare Chemical collection