3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane

C18H24F6O4 — CID 88972121

IUPAC3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESFC(F)(CC(F)(F)C(F)(F)OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C18H24F6O4/c19-16(20,18(23,24)26-8-11-2-4-13-15(6-11)28-13)9-17(21,22)25-7-10-1-3-12-14(5-10)27-12/h10-15H,1-9H2
InChIKeyIQPBKGXZQHCCSL-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.37
Rot. Bonds9

About 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane

3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 88972121) has the molecular formula C18H24F6O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID88972121
Molecular FormulaC18H24F6O4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESFC(F)(CC(F)(F)C(F)(F)OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C18H24F6O4/c19-16(20,18(23,24)26-8-11-2-4-13-15(6-11)28-13)9-17(21,22)25-7-10-1-3-12-14(5-10)27-12/h10-15H,1-9H2
InChIKeyIQPBKGXZQHCCSL-UHFFFAOYSA-N
XLogP4.37
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 88972121) is 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane is FC(F)(CC(F)(F)C(F)(F)OCC1CCC2OC2C1)OCC1CCC2OC2C1.
What is the InChIKey of 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is IQPBKGXZQHCCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O4/c19-16(20,18(23,24)26-8-11-2-4-13-15(6-11)28-13)9-17(21,22)25-7-10-1-3-12-14(5-10)27-12/h10-15H,1-9H2.
What are the key properties of 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 418.37 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,1,2,2,4,4-hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 88972121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).