[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate

C13H17F3O4 — CID 58205865

IUPAC[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C13H17F3O4/c1-3-6(2)11(17)19-10-5-8(13(14,15)16)7-4-9(10)20-12(7)18/h6-10H,3-5H2,1-2H3
InChIKeyXKDBQZGZDIDMEK-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.46
Rot. Bonds3

About [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate

[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate (PubChem CID 58205865) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate
PubChem CID58205865
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C13H17F3O4/c1-3-6(2)11(17)19-10-5-8(13(14,15)16)7-4-9(10)20-12(7)18/h6-10H,3-5H2,1-2H3
InChIKeyXKDBQZGZDIDMEK-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate?
The IUPAC name of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate (CID 58205865) is [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate.
What is the SMILES notation for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate?
The canonical SMILES for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O.
What is the InChIKey of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate?
The InChIKey is XKDBQZGZDIDMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4/c1-3-6(2)11(17)19-10-5-8(13(14,15)16)7-4-9(10)20-12(7)18/h6-10H,3-5H2,1-2H3.
What are the key properties of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate?
[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate has a molecular weight of 294.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-methylbutanoate is sourced from PubChem (CID 58205865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).