1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane

C20H16F26O — CID 56999091

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane
SMILESCC(C)C(OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)F
InChIInChI=1S/C20H16F26O/c1-5(2)7(9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)47-8(6(3)4)10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h5-8H,1-4H3
InChIKeyXQAOQBGYGNBFPL-UHFFFAOYSA-N
MW766.29 g/mol
LogP10.53
Rot. Bonds14

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane (PubChem CID 56999091) has the molecular formula C20H16F26O and a molecular weight of 766.29 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane
PubChem CID56999091
Molecular FormulaC20H16F26O
Molecular Weight766.29 g/mol
Exact Mass766.08
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane
SMILESCC(C)C(OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)F
InChIInChI=1S/C20H16F26O/c1-5(2)7(9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)47-8(6(3)4)10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h5-8H,1-4H3
InChIKeyXQAOQBGYGNBFPL-UHFFFAOYSA-N
XLogP10.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.29
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane with MolForge

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Related Compounds

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CID 18702670
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Octadecafluoro-9-methyldecyl)oxirane
CID 18702684
2-(2,2,3,3,4,4,5,5,6,7,7,7-Dodecafluoro-6-methylheptyl)oxirane
CID 18702688
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CID 18702694
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Hexacosafluoro-13-methyltetradecyl)oxirane
CID 18702704
2-(2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-methyloctyl)oxirane
CID 18702705
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Tetracosafluoro-12-methyltridecyl)oxirane
CID 18702706

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane (CID 56999091) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane is CC(C)C(OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane?
The InChIKey is XQAOQBGYGNBFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F26O/c1-5(2)7(9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)47-8(6(3)4)10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h5-8H,1-4H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane has a molecular weight of 766.29 g/mol, XLogP of 10.53, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyl-7-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylnonan-3-yl)oxynonane is sourced from PubChem (CID 56999091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).