diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate

C9H10F4O5 — CID 86616588

IUPACdiethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
SMILESCCOC(=O)C(F)(F)C(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C9H10F4O5/c1-3-17-6(15)8(10,11)5(14)9(12,13)7(16)18-4-2/h3-4H2,1-2H3
InChIKeyUZNMMEYDSILSBO-UHFFFAOYSA-N
MW274.17 g/mol
LogP0.95
Rot. Bonds6

About diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate

diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate (PubChem CID 86616588) has the molecular formula C9H10F4O5 and a molecular weight of 274.17 g/mol. Its IUPAC name is diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate.

Molecular Properties

Compound Namediethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
PubChem CID86616588
Molecular FormulaC9H10F4O5
Molecular Weight274.17 g/mol
Exact Mass274.05
IUPAC Namediethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
SMILESCCOC(=O)C(F)(F)C(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C9H10F4O5/c1-3-17-6(15)8(10,11)5(14)9(12,13)7(16)18-4-2/h3-4H2,1-2H3
InChIKeyUZNMMEYDSILSBO-UHFFFAOYSA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
CID 116774875
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
CID 116774851
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 121234650
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate?
The IUPAC name of diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate (CID 86616588) is diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate.
What is the SMILES notation for diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate?
The canonical SMILES for diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate is CCOC(=O)C(F)(F)C(=O)C(F)(F)C(=O)OCC.
What is the InChIKey of diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate?
The InChIKey is UZNMMEYDSILSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O5/c1-3-17-6(15)8(10,11)5(14)9(12,13)7(16)18-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate?
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate has a molecular weight of 274.17 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate is sourced from PubChem (CID 86616588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).