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

C9H11F3O4 — CID 4685753

IUPACethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyXNGGOXOLHQANRB-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.60
Rot. Bonds5

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

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 4685753) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID4685753
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Nameethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyXNGGOXOLHQANRB-UHFFFAOYSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.60
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 ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 4685753) is ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC=C(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is XNGGOXOLHQANRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 240.18 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 4685753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).