[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate

C12H15F3O6 — CID 59503000

IUPAC[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC(=O)OC1CCOC1=O)C(F)(F)F
InChIInChI=1S/C12H15F3O6/c1-3-11(2,12(13,14)15)10(18)20-6-8(16)21-7-4-5-19-9(7)17/h7H,3-6H2,1-2H3
InChIKeyGFPIHMFCKXWCKV-UHFFFAOYSA-N
MW312.24 g/mol
LogP1.37
Rot. Bonds5

About [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate

[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59503000) has the molecular formula C12H15F3O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59503000
Molecular FormulaC12H15F3O6
Molecular Weight312.24 g/mol
Exact Mass312.08
IUPAC Name[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC(=O)OC1CCOC1=O)C(F)(F)F
InChIInChI=1S/C12H15F3O6/c1-3-11(2,12(13,14)15)10(18)20-6-8(16)21-7-4-5-19-9(7)17/h7H,3-6H2,1-2H3
InChIKeyGFPIHMFCKXWCKV-UHFFFAOYSA-N
XLogP1.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

0-Acetylpantolactone
CID 193092
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] butanoate
CID 13848056
3,3-Dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 13638520
(3R)-3-Methoxy-4,4-dimethyloxolan-2-one
CID 13407496
(2-Oxooxolan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20764967
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2,2-trifluoroacetate
CID 53761373
(2-Oxooxolan-3-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
CID 57676290
[2-Oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate
CID 57712084
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760197
(4,4-Dimethyl-2-oxooxolan-3-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760198
(2-Oxooxolan-3-yl) 2,2-difluoropropanoate
CID 57810606
[2-Oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2,2-dimethylbutanoate
CID 57811048

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 59503000) is [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OCC(=O)OC1CCOC1=O)C(F)(F)F.
What is the InChIKey of [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is GFPIHMFCKXWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O6/c1-3-11(2,12(13,14)15)10(18)20-6-8(16)21-7-4-5-19-9(7)17/h7H,3-6H2,1-2H3.
What are the key properties of [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate?
[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 312.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59503000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).