[5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

C13H19F3O4 — CID 90128306

IUPAC[5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(F)(F)F)CC(C)(C)OC1=O
InChIInChI=1S/C13H19F3O4/c1-6-10(2,3)8(17)20-12(13(14,15)16)7-11(4,5)19-9(12)18/h6-7H2,1-5H3
InChIKeyANPDXEQNAIGBCB-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.99
Rot. Bonds3

About [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate

[5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 90128306) has the molecular formula C13H19F3O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID90128306
Molecular FormulaC13H19F3O4
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name[5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(F)(F)F)CC(C)(C)OC1=O
InChIInChI=1S/C13H19F3O4/c1-6-10(2,3)8(17)20-12(13(14,15)16)7-11(4,5)19-9(12)18/h6-7H2,1-5H3
InChIKeyANPDXEQNAIGBCB-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 90128306) is [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(F)(F)F)CC(C)(C)OC1=O.
What is the InChIKey of [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is ANPDXEQNAIGBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-6-10(2,3)8(17)20-12(13(14,15)16)7-11(4,5)19-9(12)18/h6-7H2,1-5H3.
What are the key properties of [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 296.28 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 [5,5-dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90128306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).