4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-(4-methoxyphenyl)undecane-1,3-dione

• ChemBase ID: 97559
• Molecular Formular: C18H9F17O3
• Molecular Mass: 596.2351144
• Monoisotopic Mass: 596.02802389
• SMILES: FC(C(C(C(C(C(C(C(C(=O)CC(=O)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C18H9F17O3/c1-38-8-4-2-7(3-5-8)9(36)6-10(37)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5H,6H2,1H3
• InChIKey: ZSUGUSQDRVIJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-(4-methoxyphenyl)undecane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-(4-methoxyphenyl)undecane-1,3-dione
• Synonyms: 1-(4-Methoxyphenyl)-2H,2H-perfluoroundecane-1,3-dione

Database IDs

• PubChem SID: 162104952
• PubChem CID: 2782547

CALCULATED PROPERTIES

• Acid pKa: 5.101551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.088183
• LogD (pH = 7.4): 5.3843994
• Log P: 7.6319036
• Molar Refractivity: 86.5054 cm^3
• Polarizability: 32.310352 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false