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

C18H26F6O4 — CID 89350533

IUPAC3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1OC1CCCCOC(F)(F)CC(F)(F)C(F)(F)OCC1CCC2OC2C1
InChIInChI=1S/C18H26F6O4/c1-11-13(27-11)4-2-3-7-25-17(21,22)10-16(19,20)18(23,24)26-9-12-5-6-14-15(8-12)28-14/h11-15H,2-10H2,1H3
InChIKeyWPZUECISJBUUMP-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.76
Rot. Bonds12

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

3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 89350533) has the molecular formula C18H26F6O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID89350533
Molecular FormulaC18H26F6O4
Molecular Weight420.39 g/mol
Exact Mass420.17
IUPAC Name3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1OC1CCCCOC(F)(F)CC(F)(F)C(F)(F)OCC1CCC2OC2C1
InChIInChI=1S/C18H26F6O4/c1-11-13(27-11)4-2-3-7-25-17(21,22)10-16(19,20)18(23,24)26-9-12-5-6-14-15(8-12)28-14/h11-15H,2-10H2,1H3
InChIKeyWPZUECISJBUUMP-UHFFFAOYSA-N
XLogP4.76
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 89350533) is 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane is CC1OC1CCCCOC(F)(F)CC(F)(F)C(F)(F)OCC1CCC2OC2C1.
What is the InChIKey of 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is WPZUECISJBUUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O4/c1-11-13(27-11)4-2-3-7-25-17(21,22)10-16(19,20)18(23,24)26-9-12-5-6-14-15(8-12)28-14/h11-15H,2-10H2,1H3.
What are the key properties of 3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[1,1,2,2,4,4-hexafluoro-4-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 420.39 g/mol, XLogP of 4.76, 12 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-[4-(3-methyloxiran-2-yl)butoxy]butoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 89350533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).