2,4,6-tribromo-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 81202
• Molecular Formular: C8H9Br3O2
• Molecular Mass: 376.86786
• Monoisotopic Mass: 373.81526553
• SMILES: O=C1C(C(=O)C(C(C1Br)(C)C)Br)Br
• Canonical SMILES: BrC1C(=O)C(Br)C(C(C1=O)Br)(C)C
• InChI: InChI=1S/C8H9Br3O2/c1-8(2)6(10)4(12)3(9)5(13)7(8)11/h3,6-7H,1-2H3
• InChIKey: UWWRZBDXGUUGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2,4,6-tribromo-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2,4,6-tribromo-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD00120809
• PubChem SID: 162068321
• PubChem CID: 2777053

CALCULATED PROPERTIES

• Acid pKa: 1.0389848
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.823537
• LogD (pH = 7.4): 0.806209
• Log P: 3.8827631
• Molar Refractivity: 60.0824 cm^3
• Polarizability: 23.918976 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true