4-(3,3,4,4,4-pentafluorobutyl)heptane-3,5-dione

• ChemBase ID: 97139
• Molecular Formular: C11H15F5O2
• Molecular Mass: 274.227616
• Monoisotopic Mass: 274.09922082
• SMILES: FC(C(F)(F)CCC(C(=O)CC)C(=O)CC)(F)F
• Canonical SMILES: CCC(=O)C(C(=O)CC)CCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C11H15F5O2/c1-3-8(17)7(9(18)4-2)5-6-10(12,13)11(14,15)16/h7H,3-6H2,1-2H3
• InChIKey: POXANFAMIQSBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3,4,4,4-pentafluorobutyl)heptane-3,5-dione
• IUPAC Traditional name: 4-(3,3,4,4,4-pentafluorobutyl)heptane-3,5-dione
• Synonyms: Diethyl 3-(perfluoroalkyl)propylmalonate; n=6, 8, 10

Database IDs

• MDL Number: MFCD08461593
• PubChem SID: 162083752
• PubChem CID: 2782324

CALCULATED PROPERTIES

• Acid pKa: 3.3896472
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0347295
• LogD (pH = 7.4): 1.7478548
• Log P: 3.84179
• Molar Refractivity: 54.9852 cm^3
• Polarizability: 20.374496 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant