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

C12H14F6O4 — CID 58676266

IUPAC[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C12H14F6O4/c1-4-9(2,3)8(20)21-6-5-10(11(13,14)15,12(16,17)18)22-7(6)19/h6H,4-5H2,1-3H3
InChIKeyFTGDBSMHEXPGMY-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.14
Rot. Bonds3

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

[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58676266) has the molecular formula C12H14F6O4 and a molecular weight of 336.23 g/mol. Its IUPAC name is [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID58676266
Molecular FormulaC12H14F6O4
Molecular Weight336.23 g/mol
Exact Mass336.08
IUPAC Name[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C12H14F6O4/c1-4-9(2,3)8(20)21-6-5-10(11(13,14)15,12(16,17)18)22-7(6)19/h6H,4-5H2,1-3H3
InChIKeyFTGDBSMHEXPGMY-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
CID 162610369
(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate
CID 163753994
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161315794
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59815523
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734

Frequently Asked Questions

What is the IUPAC name of [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 58676266) is [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is FTGDBSMHEXPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O4/c1-4-9(2,3)8(20)21-6-5-10(11(13,14)15,12(16,17)18)22-7(6)19/h6H,4-5H2,1-3H3.
What are the key properties of [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate?
[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 336.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58676266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).