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

C12H16F6O3 — CID 155764699

IUPAC[5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C12H16F6O3/c1-4-9(2,3)8(19)20-7-5-6-10(21-7,11(13,14)15)12(16,17)18/h7H,4-6H2,1-3H3
InChIKeyLDOIYIGLOUSVSV-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.97
Rot. Bonds3

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

[5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate (PubChem CID 155764699) has the molecular formula C12H16F6O3 and a molecular weight of 322.25 g/mol. Its IUPAC name is [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
PubChem CID155764699
Molecular FormulaC12H16F6O3
Molecular Weight322.25 g/mol
Exact Mass322.10
IUPAC Name[5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C12H16F6O3/c1-4-9(2,3)8(19)20-7-5-6-10(21-7,11(13,14)15)12(16,17)18/h7H,4-6H2,1-3H3
InChIKeyLDOIYIGLOUSVSV-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Oxolan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 58003149
[4,4-Difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58545293
[5-(2,2-Dimethylpropanoyloxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58545303
[4,4-Difluoro-3-methyl-5-(3-methylbutanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58545339
[4,4-Difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 59310422
[4,4-Difluoro-5-(1-methoxy-2-methylpropoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 59310436
[4,4-Difluoro-5-(methoxymethoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 68188952
[5-(2,2-Dimethylpropoxymethoxy)-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 68188953
[4,4-Difluoro-5-(methoxymethoxy)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate
CID 68188954
2-(3,3,4,4-Tetrafluoropentoxy)butan-2-yl 2,2-dimethylbutanoate
CID 117613461
[5,5,5-Trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentyl] 2,2-dimethylbutanoate
CID 117645997
[5-Ethoxy-4,4-difluoro-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 118912377

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate (CID 155764699) is [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is LDOIYIGLOUSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O3/c1-4-9(2,3)8(19)20-7-5-6-10(21-7,11(13,14)15)12(16,17)18/h7H,4-6H2,1-3H3.
What are the key properties of [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate?
[5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 322.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(trifluoromethyl)oxolan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 155764699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).