2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane

C13H17F9O — CID 141389871

IUPAC2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane
SMILESCC1(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)O1
InChIInChI=1S/C13H17F9O/c1-8(2)5-7(6-9(3,4)23-8)10(14,15)11(16,17)12(18,19)13(20,21)22/h7H,5-6H2,1-4H3
InChIKeyCAHZIUSVWZBBBZ-UHFFFAOYSA-N
MW360.26 g/mol
LogP5.44
Rot. Bonds3

About 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane

2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane (PubChem CID 141389871) has the molecular formula C13H17F9O and a molecular weight of 360.26 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane
PubChem CID141389871
Molecular FormulaC13H17F9O
Molecular Weight360.26 g/mol
Exact Mass360.11
IUPAC Name2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane
SMILESCC1(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)O1
InChIInChI=1S/C13H17F9O/c1-8(2)5-7(6-9(3,4)23-8)10(14,15)11(16,17)12(18,19)13(20,21)22/h7H,5-6H2,1-4H3
InChIKeyCAHZIUSVWZBBBZ-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.26
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
The IUPAC name of 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane (CID 141389871) is 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane.
What is the SMILES notation for 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
The canonical SMILES for 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane is CC1(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)O1.
What is the InChIKey of 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
The InChIKey is CAHZIUSVWZBBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9O/c1-8(2)5-7(6-9(3,4)23-8)10(14,15)11(16,17)12(18,19)13(20,21)22/h7H,5-6H2,1-4H3.
What are the key properties of 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane has a molecular weight of 360.26 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane is sourced from PubChem (CID 141389871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).