ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate

C9H9F3O3 — CID 134983172

IUPACethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
SMILESC=C/C=C(/C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-3-5-6(8(14)15-4-2)7(13)9(10,11)12/h3,5H,1,4H2,2H3/b6-5+
InChIKeyRIRQZECHWJZDBO-AATRIKPKSA-N
MW222.16 g/mol
LogP1.79
Rot. Bonds4

About ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate

ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate (PubChem CID 134983172) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
PubChem CID134983172
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Nameethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
SMILESC=C/C=C(/C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-3-5-6(8(14)15-4-2)7(13)9(10,11)12/h3,5H,1,4H2,2H3/b6-5+
InChIKeyRIRQZECHWJZDBO-AATRIKPKSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 160938422
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide
CID 159165942
[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid
CID 177060114
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate
CID 130282661
1,1-diethoxybuta-1,3-diene
CID 19609197
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate (CID 134983172) is ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate is C=C/C=C(/C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
The InChIKey is RIRQZECHWJZDBO-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-3-5-6(8(14)15-4-2)7(13)9(10,11)12/h3,5H,1,4H2,2H3/b6-5+.
What are the key properties of ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate?
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate has a molecular weight of 222.16 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate is sourced from PubChem (CID 134983172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).