ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate

C8H9F3O4 — CID 74965881

IUPACethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=COC)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O4/c1-3-15-7(13)5(4-14-2)6(12)8(9,10)11/h4H,3H2,1-2H3
InChIKeyJBLJFYLOUYZEAZ-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.21
Rot. Bonds4

About ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate

ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate (PubChem CID 74965881) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
PubChem CID74965881
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Nameethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=COC)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O4/c1-3-15-7(13)5(4-14-2)6(12)8(9,10)11/h4H,3H2,1-2H3
InChIKeyJBLJFYLOUYZEAZ-UHFFFAOYSA-N
XLogP1.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate with MolForge

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Related Compounds

diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 160938422
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 163212946
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
CID 71605229
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
methyl 2-ethoxy-3-methoxyprop-2-enoate
CID 174521396

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate (CID 74965881) is ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate is CCOC(=O)C(=COC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate?
The InChIKey is JBLJFYLOUYZEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-3-15-7(13)5(4-14-2)6(12)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate?
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate has a molecular weight of 226.15 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 74965881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).