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

C15H18F6O7 — CID 160938422

IUPACethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(F)(F)F.CCOC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O4.C6H7F3O3/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12;1-2-12-5(11)3-4(10)6(7,8)9/h5H,3-4H2,1-2H3;2-3H2,1H3
InChIKeySUEHJCHFGYCEME-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.67
Rot. Bonds8

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

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate (PubChem CID 160938422) has the molecular formula C15H18F6O7 and a molecular weight of 424.29 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
PubChem CID160938422
Molecular FormulaC15H18F6O7
Molecular Weight424.29 g/mol
Exact Mass424.10
IUPAC Nameethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(F)(F)F.CCOC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O4.C6H7F3O3/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12;1-2-12-5(11)3-4(10)6(7,8)9/h5H,3-4H2,1-2H3;2-3H2,1H3
InChIKeySUEHJCHFGYCEME-UHFFFAOYSA-N
XLogP2.67
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
ethyl 4,4-difluoro-4-iodo-3-oxobutanoate
CID 86650148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate (CID 160938422) is ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)CC(=O)C(F)(F)F.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;ethyl 4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is SUEHJCHFGYCEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4.C6H7F3O3/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12;1-2-12-5(11)3-4(10)6(7,8)9/h5H,3-4H2,1-2H3;2-3H2,1H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 424.29 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 160938422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).