(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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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).