ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C7H9F3O4 — CID 59636507

IUPACethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-2-14-5(12)6(13,3-4-11)7(8,9)10/h4,13H,2-3H2,1H3
InChIKeyZPXQKXYARPBECO-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.43
Rot. Bonds4

About ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 59636507) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID59636507
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Nameethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC=O)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-2-14-5(12)6(13,3-4-11)7(8,9)10/h4,13H,2-3H2,1H3
InChIKeyZPXQKXYARPBECO-UHFFFAOYSA-N
XLogP0.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 59636507) is ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)C(O)(CC=O)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is ZPXQKXYARPBECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-2-14-5(12)6(13,3-4-11)7(8,9)10/h4,13H,2-3H2,1H3.
What are the key properties of ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 214.14 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59636507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).