4-[(heptadecafluorooctyl)oxy]-2-methylidene-4-oxobutanoic acid

• ChemBase ID: 93119
• Molecular Formular: C13H5F17O4
• Molecular Mass: 548.1492544
• Monoisotopic Mass: 547.99163838
• SMILES: O(C(=O)CC(=C)C(=O)O)C(C(F)(F)C(F)(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F)(F)F
• Canonical SMILES: O=C(OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=C)C(=O)O
• InChI: InChI=1S/C13H5F17O4/c1-3(5(32)33)2-4(31)34-13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h1-2H2,(H,32,33)
• InChIKey: OHNVFWYDJQNNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(heptadecafluorooctyl)oxy]-2-methylidene-4-oxobutanoic acid
• IUPAC Traditional name: 4-[(heptadecafluorooctyl)oxy]-2-methylidene-4-oxobutanoic acid
• Synonyms: 4-Perfluorooctyl 2-methylenesuccinate; 2-Methylene-4-oxo-4-[(perfluorooctyl)oxy]butanoic acid

Database IDs

• CAS Number: 230295-05-3
• MDL Number: MFCD00080741
• PubChem SID: 162079804
• PubChem CID: 2776314

CALCULATED PROPERTIES

• Acid pKa: 2.6998572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4792469
• LogD (pH = 7.4): 2.7047029
• Log P: 6.20581
• Molar Refractivity: 66.7072 cm^3
• Polarizability: 25.885029 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant