1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one dihydrate

• ChemBase ID: 98048
• Molecular Formular: C10H6F12MgO6
• Molecular Mass: 474.4368784
• Monoisotopic Mass: 473.98231825
• SMILES: FC(F)(C(=O)/C=C(/O[Mg]O/C(=C\C(=O)C(F)(F)F)/C(F)(F)F)\C(F)(F)F)F.O.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Mg]O/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.O
• InChI: InChI=1S/2C5H2F6O2.Mg.2H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h2*1,12H;;2*1H2/q;;+2;;/p-2
• InChIKey: CDOUVTSJWSMSKS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one dihydrate
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one dihydrate
• Synonyms: Magnesium hexafluoroacetylacetonate dihydrate 97%

Database IDs

• CAS Number: 19648-85-2
• MDL Number: MFCD05861444
• PubChem SID: 162084514
• PubChem CID: 44717568

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3922
• LogD (pH = 7.4): 3.3922
• Log P: 3.3922
• Molar Refractivity: 58.2732 cm^3
• Polarizability: 22.244568 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive