2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid

C8H7F3O5 — CID 154081278

IUPAC2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid
SMILESCCC(C(=O)O)=C(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O5/c1-2-3(6(13)14)4(7(15)16)5(12)8(9,10)11/h2H2,1H3,(H,13,14)(H,15,16)
InChIKeyLFMBYRQONDPVAU-UHFFFAOYSA-N
MW240.13 g/mol
LogP0.99
Rot. Bonds4

About 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid

2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid (PubChem CID 154081278) has the molecular formula C8H7F3O5 and a molecular weight of 240.13 g/mol. Its IUPAC name is 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid
PubChem CID154081278
Molecular FormulaC8H7F3O5
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid
SMILESCCC(C(=O)O)=C(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O5/c1-2-3(6(13)14)4(7(15)16)5(12)8(9,10)11/h2H2,1H3,(H,13,14)(H,15,16)
InChIKeyLFMBYRQONDPVAU-UHFFFAOYSA-N
XLogP0.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 50.99
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-chloro-2-ethylpent-2-enoic acid
CID 139927928
4-bromo-2-ethyl-3-methylbut-2-enoic acid
CID 71436552
(Z)-3-ethyl-1,1,1-trifluoro-4-propan-2-yloxypent-3-en-2-one
CID 123845088
(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one
CID 10802587
(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one
CID 11120324
2-(dicyanomethylidene)butanoic acid
CID 129021812
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
CID 163474865

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid?
The IUPAC name of 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid (CID 154081278) is 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid.
What is the SMILES notation for 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid?
The canonical SMILES for 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid is CCC(C(=O)O)=C(C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid?
The InChIKey is LFMBYRQONDPVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O5/c1-2-3(6(13)14)4(7(15)16)5(12)8(9,10)11/h2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid?
2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid has a molecular weight of 240.13 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2,2,2-trifluoroacetyl)but-2-enedioic acid is sourced from PubChem (CID 154081278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).