(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate

C11H15F3O4 — CID 59502978

IUPAC(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCCOC1=O)C(F)(F)F
InChIInChI=1S/C11H15F3O4/c1-3-10(2,11(12,13)14)9(16)18-7-5-4-6-17-8(7)15/h7H,3-6H2,1-2H3
InChIKeyHOHTYUMQGBQAAU-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.21
Rot. Bonds3

About (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate

(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59502978) has the molecular formula C11H15F3O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59502978
Molecular FormulaC11H15F3O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCCOC1=O)C(F)(F)F
InChIInChI=1S/C11H15F3O4/c1-3-10(2,11(12,13)14)9(16)18-7-5-4-6-17-8(7)15/h7H,3-6H2,1-2H3
InChIKeyHOHTYUMQGBQAAU-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
(2-oxooxan-3-yl) hexanoate
CID 154966078
1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
CID 91544709
[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59440593
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161315794
1-O-(2-methyl-2-adamantyl) 6-O-(2-oxooxolan-3-yl) 2-tert-butyl-5-ethyl-2,3,3,4,4,5-hexamethylhexanedioate
CID 154988548
(2-oxooxolan-3-yl) 2,3-dimethyl-2-propylpentanoate
CID 163604327
[(3R)-2-oxooxolan-3-yl] 2-ethoxy-2,2-diphenylacetate
CID 7683863

Frequently Asked Questions

What is the IUPAC name of (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 59502978) is (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CCCOC1=O)C(F)(F)F.
What is the InChIKey of (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HOHTYUMQGBQAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4/c1-3-10(2,11(12,13)14)9(16)18-7-5-4-6-17-8(7)15/h7H,3-6H2,1-2H3.
What are the key properties of (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 268.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59502978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).