2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate

C11H9F6O5- — CID 164747161

IUPAC2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CCCC2OC12
InChIInChI=1S/C11H10F6O5/c12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-5-3-1-2-4-6(5)21-4/h4-6H,1-3H2,(H,18,19)/p-1
InChIKeyWJPVGFJAUVGRCS-UHFFFAOYSA-M
MW335.18 g/mol
LogP0.51
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate

2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate (PubChem CID 164747161) has the molecular formula C11H9F6O5- and a molecular weight of 335.18 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate
PubChem CID164747161
Molecular FormulaC11H9F6O5-
Molecular Weight335.18 g/mol
Exact Mass335.04
IUPAC Name2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CCCC2OC12
InChIInChI=1S/C11H10F6O5/c12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-5-3-1-2-4-6(5)21-4/h4-6H,1-3H2,(H,18,19)/p-1
InChIKeyWJPVGFJAUVGRCS-UHFFFAOYSA-M
XLogP0.51
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate (CID 164747161) is 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CCCC2OC12.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate?
The InChIKey is WJPVGFJAUVGRCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F6O5/c12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-5-3-1-2-4-6(5)21-4/h4-6H,1-3H2,(H,18,19)/p-1.
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate?
2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate has a molecular weight of 335.18 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[4.1.0]heptan-2-yloxy)-5-oxopentanoate is sourced from PubChem (CID 164747161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).