4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate

C10H13F3O6 — CID 14434352

IUPAC4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate
SMILESCCOC(=O)C(C(C)=O)C(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H13F3O6/c1-4-19-7(15)6(5(2)14)9(17,8(16)18-3)10(11,12)13/h6,17H,4H2,1-3H3
InChIKeyJWFMNWOUIRJVQX-UHFFFAOYSA-N
MW286.20 g/mol
LogP0.22
Rot. Bonds5

About 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate

4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate (PubChem CID 14434352) has the molecular formula C10H13F3O6 and a molecular weight of 286.20 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate
PubChem CID14434352
Molecular FormulaC10H13F3O6
Molecular Weight286.20 g/mol
Exact Mass286.07
IUPAC Name4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate
SMILESCCOC(=O)C(C(C)=O)C(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H13F3O6/c1-4-19-7(15)6(5(2)14)9(17,8(16)18-3)10(11,12)13/h6,17H,4H2,1-3H3
InChIKeyJWFMNWOUIRJVQX-UHFFFAOYSA-N
XLogP0.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate (CID 14434352) is 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate is CCOC(=O)C(C(C)=O)C(O)(C(=O)OC)C(F)(F)F.
What is the InChIKey of 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate?
The InChIKey is JWFMNWOUIRJVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O6/c1-4-19-7(15)6(5(2)14)9(17,8(16)18-3)10(11,12)13/h6,17H,4H2,1-3H3.
What are the key properties of 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate?
4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate has a molecular weight of 286.20 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 3-acetyl-2-hydroxy-2-(trifluoromethyl)butanedioate is sourced from PubChem (CID 14434352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).