2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

C16H19F13O2 — CID 10152191

IUPAC2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESCCC1(CC)OCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
InChIInChI=1S/C16H19F13O2/c1-3-10(4-2)30-7-9(8-31-10)5-6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,3-8H2,1-2H3
InChIKeyCEHHGSGGXPOQME-UHFFFAOYSA-N
MW490.30 g/mol
LogP6.68
Rot. Bonds9

About 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (PubChem CID 10152191) has the molecular formula C16H19F13O2 and a molecular weight of 490.30 g/mol. Its IUPAC name is 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.

Molecular Properties

Compound Name2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
PubChem CID10152191
Molecular FormulaC16H19F13O2
Molecular Weight490.30 g/mol
Exact Mass490.12
IUPAC Name2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESCCC1(CC)OCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
InChIInChI=1S/C16H19F13O2/c1-3-10(4-2)30-7-9(8-31-10)5-6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,3-8H2,1-2H3
InChIKeyCEHHGSGGXPOQME-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.30
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The IUPAC name of 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (CID 10152191) is 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.
What is the SMILES notation for 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The canonical SMILES for 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is CCC1(CC)OCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1.
What is the InChIKey of 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The InChIKey is CEHHGSGGXPOQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F13O2/c1-3-10(4-2)30-7-9(8-31-10)5-6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,3-8H2,1-2H3.
What are the key properties of 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane has a molecular weight of 490.30 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is sourced from PubChem (CID 10152191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).