methyl 4,4,4-trichloro-2-methylbutanoate

• ChemBase ID: 83404
• Molecular Formular: C6H9Cl3O2
• Molecular Mass: 219.49346
• Monoisotopic Mass: 217.96681257
• SMILES: O=C(C(CC(Cl)(Cl)Cl)C)OC
• Canonical SMILES: COC(=O)C(CC(Cl)(Cl)Cl)C
• InChI: InChI=1S/C6H9Cl3O2/c1-4(5(10)11-2)3-6(7,8)9/h4H,3H2,1-2H3
• InChIKey: OVRCUXGUFNYSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,4-trichloro-2-methylbutanoate
• IUPAC Traditional name: methyl 4,4,4-trichloro-2-methylbutanoate
• Synonyms: methyl 4,4,4-trichloro-2-methylbutanoate

Database IDs

• MDL Number: MFCD00100735
• PubChem SID: 162070522
• PubChem CID: 548035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4208605
• LogD (pH = 7.4): 2.4208605
• Log P: 2.4208605
• Molar Refractivity: 46.5029 cm^3
• Polarizability: 18.309147 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true