2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate

C12H17F3O5 — CID 58887158

IUPAC2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCCOC1CCOC1=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5/c1-3-11(2,12(13,14)15)10(17)20-7-6-18-8-4-5-19-9(8)16/h8H,3-7H2,1-2H3
InChIKeyLKAUCZOOFCUIRN-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.84
Rot. Bonds6

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

2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58887158) has the molecular formula C12H17F3O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58887158
Molecular FormulaC12H17F3O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Name2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCCOC1CCOC1=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5/c1-3-11(2,12(13,14)15)10(17)20-7-6-18-8-4-5-19-9(8)16/h8H,3-7H2,1-2H3
InChIKeyLKAUCZOOFCUIRN-UHFFFAOYSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate (CID 58887158) is 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OCCOC1CCOC1=O)C(F)(F)F.
What is the InChIKey of 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is LKAUCZOOFCUIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O5/c1-3-11(2,12(13,14)15)10(17)20-7-6-18-8-4-5-19-9(8)16/h8H,3-7H2,1-2H3.
What are the key properties of 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate?
2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 298.26 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxooxolan-3-yl)oxyethyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58887158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).