4-[(heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid

• ChemBase ID: 93061
• Molecular Formular: C12H3F17O4
• Molecular Mass: 534.1226744
• Monoisotopic Mass: 533.97598832
• SMILES: FC(C(C(C(C(C(C(C(OC(=O)/C=C/C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)/C=C/C(=O)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
• InChI: InChI=1S/C12H3F17O4/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)33-4(32)2-1-3(30)31/h1-2H,(H,30,31)
• InChIKey: BUEDFFYOKTZGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-[(heptadecafluorooctyl)oxy]-4-oxobut-2-enoic acid
• Synonyms: mono-Perfluorooctyl maleate

Database IDs

• MDL Number: MFCD00080616
• PubChem SID: 162079759
• PubChem CID: 5708698

CALCULATED PROPERTIES

• Acid pKa: 1.459069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9325016
• LogD (pH = 7.4): 2.817617
• Log P: 6.345404
• Molar Refractivity: 63.3993 cm^3
• Polarizability: 24.275509 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant