diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate

C10H13F3O6 — CID 174437324

IUPACdiethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
SMILESCCOC(=O)C(O)(CC(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O6/c1-3-18-7(15)9(17,8(16)19-4-2)5-6(14)10(11,12)13/h17H,3-5H2,1-2H3
InChIKeyYYHDTQIGQFSFAB-UHFFFAOYSA-N
MW286.20 g/mol
LogP0.37
Rot. Bonds6

About diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate

diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate (PubChem CID 174437324) has the molecular formula C10H13F3O6 and a molecular weight of 286.20 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
PubChem CID174437324
Molecular FormulaC10H13F3O6
Molecular Weight286.20 g/mol
Exact Mass286.07
IUPAC Namediethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
SMILESCCOC(=O)C(O)(CC(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H13F3O6/c1-3-18-7(15)9(17,8(16)19-4-2)5-6(14)10(11,12)13/h17H,3-5H2,1-2H3
InChIKeyYYHDTQIGQFSFAB-UHFFFAOYSA-N
XLogP0.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
CID 134868896
1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate
CID 90962392
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
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
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate (CID 174437324) is diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate is CCOC(=O)C(O)(CC(=O)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate?
The InChIKey is YYHDTQIGQFSFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O6/c1-3-18-7(15)9(17,8(16)19-4-2)5-6(14)10(11,12)13/h17H,3-5H2,1-2H3.
What are the key properties of diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate?
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate has a molecular weight of 286.20 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate is sourced from PubChem (CID 174437324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).