1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate

• ChemBase ID: 100915
• Molecular Formular: C20H10F26O4
• Molecular Mass: 808.2494832
• Monoisotopic Mass: 808.01639252
• SMILES: FC(C(C(C(C(C(CCOC(=O)/C=C/C(=O)OCCC(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
• Canonical SMILES: O=C(/C=C/C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-5-49-7(47)1-2-8(48)50-6-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-2H,3-6H2
• InChIKey: KTDHXHZTHVKJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
• Synonyms: Bis(1H,1H,2H,2H,-perfluorooctyl) (2Z)-but-2-ene-1,4-dioate; Bis(1H,1H,2H,2H-perfluorooctyl) maleate

Database IDs

• CAS Number: 55003-96-8
• MDL Number: MFCD04038264
• PubChem SID: 162086663
• PubChem CID: 5709596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.174767
• LogD (pH = 7.4): 10.174767
• Log P: 10.174767
• Molar Refractivity: 100.629 cm^3
• Polarizability: 38.64869 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-72°C

Safety Information

• Storage Warning: Irritant