bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (E)-but-2-enedioate
Formula:C20H6O4F30
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (E)-but-2-enedioate is not a drug-like molecule.
| MolName | bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (E)-but-2-enedioate |
| MolecularFormula | C20H6O4F30 |
| Smiles | O=C(/C=C/C(OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
| 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 |
| InChIK | PCINQRFLHHIVBS-UHFFFAOYSA-N |
| TotalMolweight | 880.204 |
| Molweight | 880.204 |
| MonoisotopicMass | 879.9787 |
| CLogP | 10.226 |
| CLogS | -11.198 |
| H Acceptors | 4 |
| TotalSurfaceArea | 459.26 |
| Relative PSA | 0.10034 |
| PolarSurfaceArea | 52.6 |
| Druglikeness | -108.3 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 54 |
| NonCHAtoms | 34 |
| Electronegative Atoms | 34 |
| Rotatable Bond | 20 |
| Sp3Atoms | 18 |
| Symmetricatoms | 35 |
| StereoCon |
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1 - bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (E)-but-2-enedioate | 2 - bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) (E)-but-2-enedioate
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