[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate

C14H19F3O4 — CID 58205848

IUPAC[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C14H19F3O4/c1-4-12(2,3)10(18)20-8-5-6-13(14(15,16)17)7-9(8)21-11(13)19/h8-9H,4-7H2,1-3H3
InChIKeyNGETUNJWQQCNAB-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.99
Rot. Bonds3

About [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate

[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate (PubChem CID 58205848) has the molecular formula C14H19F3O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate
PubChem CID58205848
Molecular FormulaC14H19F3O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Name[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O
InChIInChI=1S/C14H19F3O4/c1-4-12(2,3)10(18)20-8-5-6-13(14(15,16)17)7-9(8)21-11(13)19/h8-9H,4-7H2,1-3H3
InChIKeyNGETUNJWQQCNAB-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate (CID 58205848) is [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC2(C(F)(F)F)CC1OC2=O.
What is the InChIKey of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate?
The InChIKey is NGETUNJWQQCNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O4/c1-4-12(2,3)10(18)20-8-5-6-13(14(15,16)17)7-9(8)21-11(13)19/h8-9H,4-7H2,1-3H3.
What are the key properties of [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate?
[7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate has a molecular weight of 308.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-1-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58205848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).