methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

C8H9F3O4 — CID 54000462

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

About methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 54000462) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID54000462
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Namemethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O4/c1-3-15-4-5(7(13)14-2)6(12)8(9,10)11/h4H,3H2,1-2H3
InChIKeyKLFDOMKMXLDIFI-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 54000462) is methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC=C(C(=O)OC)C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is KLFDOMKMXLDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-3-15-4-5(7(13)14-2)6(12)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-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 methyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 54000462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).