1,1,1,2,2,3,3,4,4,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-5,7-dione

• ChemBase ID: 97530
• Molecular Formular: C11H2F18O2
• Molecular Mass: 508.1036376
• Monoisotopic Mass: 507.97673726
• SMILES: FC(C(F)(C(F)(F)C(C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F
• Canonical SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H2F18O2/c12-4(13,6(16,17)8(20,21)10(24,25)26)2(30)1-3(31)5(14,15)7(18,19)9(22,23)11(27,28)29/h1H2
• InChIKey: OYJDIUNBPLCGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-5,7-dione
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-5,7-dione
• Synonyms: Bis(perfluoropentanoyl)methane; 6H,6H-Perfluoroundecane-5,7-dione 97%

Database IDs

• MDL Number: MFCD01075278
• PubChem SID: 162084137
• PubChem CID: 2776407

CALCULATED PROPERTIES

• Acid pKa: 2.8421729
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2510266
• LogD (pH = 7.4): 3.6305156
• Log P: 6.7966475
• Molar Refractivity: 56.1184 cm^3
• Polarizability: 21.613226 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant