[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate

C10H8F6O4 — CID 150888506

IUPAC[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H8F6O4/c1-4(2)8(19)20-3-5(6(17)9(11,12)13)7(18)10(14,15)16/h3-4H,1-2H3
InChIKeyKXNKAMCBIIDMIS-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.33
Rot. Bonds4

About [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate

[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate (PubChem CID 150888506) has the molecular formula C10H8F6O4 and a molecular weight of 306.16 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate
PubChem CID150888506
Molecular FormulaC10H8F6O4
Molecular Weight306.16 g/mol
Exact Mass306.03
IUPAC Name[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H8F6O4/c1-4(2)8(19)20-3-5(6(17)9(11,12)13)7(18)10(14,15)16/h3-4H,1-2H3
InChIKeyKXNKAMCBIIDMIS-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.33
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 [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate 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

3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 57195694
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
CID 173197860
CID 173197860
(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 15470657
CID 87878530
CID 87878530
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
[(E)-2-(dimethylamino)ethenyl] 2-methylpropanoate
CID 163669019
[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate
CID 153060888
3-methylbutanal;2,2,2-trifluoroacetic acid
CID 175965377

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate?
The IUPAC name of [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate (CID 150888506) is [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate.
What is the SMILES notation for [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate?
The canonical SMILES for [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate is CC(C)C(=O)OC=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate?
The InChIKey is KXNKAMCBIIDMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O4/c1-4(2)8(19)20-3-5(6(17)9(11,12)13)7(18)10(14,15)16/h3-4H,1-2H3.
What are the key properties of [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate?
[4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate has a molecular weight of 306.16 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroacetyl)but-1-enyl] 2-methylpropanoate is sourced from PubChem (CID 150888506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).