6,6,6-trichloro-5-hydroxy-2,2-dimethylhexan-3-one

• ChemBase ID: 81871
• Molecular Formular: C8H13Cl3O2
• Molecular Mass: 247.54662
• Monoisotopic Mass: 245.9981127
• SMILES: O=C(CC(C(Cl)(Cl)Cl)O)C(C)(C)C
• Canonical SMILES: OC(C(Cl)(Cl)Cl)CC(=O)C(C)(C)C
• InChI: InChI=1S/C8H13Cl3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h6,13H,4H2,1-3H3
• InChIKey: FQGPSSYHVXSBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,6-trichloro-5-hydroxy-2,2-dimethylhexan-3-one
• IUPAC Traditional name: 6,6,6-trichloro-5-hydroxy-2,2-dimethylhexan-3-one
• Synonyms: 6,6,6-trichloro-5-hydroxy-2,2-dimethylhexan-3-one

Database IDs

• MDL Number: MFCD00219336
• PubChem SID: 162068990
• PubChem CID: 2777869

CALCULATED PROPERTIES

• Acid pKa: 12.228474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.960504
• LogD (pH = 7.4): 2.9604976
• Log P: 2.960504
• Molar Refractivity: 55.9235 cm^3
• Polarizability: 21.858103 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true