1,4-diheptadecafluorooctyl but-2-enedioate

• ChemBase ID: 94208
• Molecular Formular: C20H2F34O4
• Molecular Mass: 952.1731888
• Monoisotopic Mass: 951.94101802
• SMILES: FC(C(C(C(C(C(C(C(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)(F)F)(F)F)(F)F)(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)/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/C20H2F34O4/c21-5(22,9(29,30)13(37,38)17(45,46)47)7(25,26)11(33,34)15(41,42)19(51,52)57-3(55)1-2-4(56)58-20(53,54)16(43,44)12(35,36)8(27,28)6(23,24)10(31,32)14(39,40)18(48,49)50/h1-2H
• InChIKey: OGBKVDKHMNTXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diheptadecafluorooctyl but-2-enedioate
• IUPAC Traditional name: 1,4-diheptadecafluorooctyl but-2-enedioate
• Synonyms: BIs(perfluorooctyl) (2Z)-but-2-ene-1,4-dioate; Bis(perfluorooctyl) maleate

Database IDs

• MDL Number: MFCD00078352
• PubChem SID: 162080863
• PubChem CID: 5702805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.731723
• LogD (pH = 7.4): 12.731723
• Log P: 12.731723
• Molar Refractivity: 102.1916 cm^3
• Polarizability: 39.90862 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant