2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane

C26F50O3 — CID 139957716

About 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane

2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane (PubChem CID 139957716) has the molecular formula C26F50O3 and a molecular weight of 1310.18 g/mol. Its IUPAC name is 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane.

Molecular Properties

• Compound Name: 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane
• PubChem CID: 139957716
• Molecular Formula: C26F50O3
• Molecular Weight: 1310.18 g/mol
• Exact Mass: 1309.90
• IUPAC Name: 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1(F)OC1(F)F)(C(F)(F)C(F)(F)F)C1(F)OC1(F)F
• InChI: InChI=1S/C26F50O3/c27-3(28,7(35,36)9(39,40)11(43,44)13(47,48)15(51,52)17(55,56)23(67,68)69)1(5(31,32)21(61,62)63,19(59)25(73,74)78-19)77-2(6(33,34)22(64,65)66,20(60)26(75,76)79-20)4(29,30)8(37,38)10(41,42)12(45,46)14(49,50)16(53,54)18(57,58)24(70,71)72
• InChIKey: JSGMHUNINBVJEP-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 34.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.18
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane?

The IUPAC name of 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane (CID 139957716) is 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane.

What is the SMILES notation for 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane?

The canonical SMILES for 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OC(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1(F)OC1(F)F)(C(F)(F)C(F)(F)F)C1(F)OC1(F)F.

What is the InChIKey of 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane?

The InChIKey is JSGMHUNINBVJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26F50O3/c27-3(28,7(35,36)9(39,40)11(43,44)13(47,48)15(51,52)17(55,56)23(67,68)69)1(5(31,32)21(61,62)63,19(59)25(73,74)78-19)77-2(6(33,34)22(64,65)66,20(60)26(75,76)79-20)4(29,30)8(37,38)10(41,42)12(45,46)14(49,50)16(53,54)18(57,58)24(70,71)72.

What are the key properties of 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane?

2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane has a molecular weight of 1310.18 g/mol, XLogP of 15.47, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-3-(2,3,3-trifluorooxiran-2-yl)undecan-3-yl]oxy-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-docosafluoroundecan-3-yl]-2,3,3-trifluorooxirane is sourced from PubChem (CID 139957716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).