chempirical

Bis(1H,1H-perfluorooctyl)fumarate

C20H6F30O4CAS 24120-18-1880.22 g/mol

Open in Covalent MOL file
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AlkeneAlkyl halideEster

Properties

Molecular formula
C20H6F30O4
Molar mass
880.22 g/mol
Exact mass
879.9787 Da
logP
9.38Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
16
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
24120-18-1
SMILES
C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)/C=C/C(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIKey
PCINQRFLHHIVBS-OWOJBTEDSA-N
InChI
InChI=1S/C20H6F30O4/c21-7(22,9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)47)3-53-5(51)1-2-6(52)54-4-8(23,24)10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(48,49)50/h1-2H,3-4H2/b2-1+

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Type any one amount. The others follow from the molar mass.

Work with Bis(1H,1H-perfluorooctyl)fumarate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-propenoate307-98-274 % similar 2,2,3,3,4,4,4-Heptafluorobutyl 2-propenoate424-64-663 % similar 1H,1H,6H,6H-Perfluorohexane-1,6-diol diacrylate2264-01-959 % similar Perfluorohexylethyl acrylate17527-29-653 % similar 2-(Perfluorodecyl)ethyl acrylate17741-60-553 % similar 2-(Perfluorooctyl)ethyl acrylate27905-45-953 % similar 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-methyl-2-propenoate3934-23-453 % similar 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl acrylate2993-85-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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