diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate

C10H13F3O5 — CID 87855396

IUPACdiethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
SMILESCCOC(=O)C(=O)C(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O5/c1-3-17-8(15)6(5-10(11,12)13)7(14)9(16)18-4-2/h6H,3-5H2,1-2H3
InChIKeySGHCOPSLQXAXLH-UHFFFAOYSA-N
MW270.20 g/mol
LogP1.25
Rot. Bonds6

About diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate

diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate (PubChem CID 87855396) has the molecular formula C10H13F3O5 and a molecular weight of 270.20 g/mol. Its IUPAC name is diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
PubChem CID87855396
Molecular FormulaC10H13F3O5
Molecular Weight270.20 g/mol
Exact Mass270.07
IUPAC Namediethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
SMILESCCOC(=O)C(=O)C(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O5/c1-3-17-8(15)6(5-10(11,12)13)7(14)9(16)18-4-2/h6H,3-5H2,1-2H3
InChIKeySGHCOPSLQXAXLH-UHFFFAOYSA-N
XLogP1.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
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CID 86309153
ethyl 3-acetyl-2,5-dioxohexanoate
CID 105467441
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate
CID 83048891
diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate
CID 13142863
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343

Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate?
The IUPAC name of diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate (CID 87855396) is diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate.
What is the SMILES notation for diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate?
The canonical SMILES for diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate is CCOC(=O)C(=O)C(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate?
The InChIKey is SGHCOPSLQXAXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O5/c1-3-17-8(15)6(5-10(11,12)13)7(14)9(16)18-4-2/h6H,3-5H2,1-2H3.
What are the key properties of diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate?
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate has a molecular weight of 270.20 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate is sourced from PubChem (CID 87855396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).