diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate

C12H17F3O5 — CID 15021952

IUPACdiethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate
SMILESCCCC(C(=O)OCC)(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5/c1-4-7-11(9(17)19-5-2,10(18)20-6-3)8(16)12(13,14)15/h4-7H2,1-3H3
InChIKeyKSNITZCLYBVDDL-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.03
Rot. Bonds7

About diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate

diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate (PubChem CID 15021952) has the molecular formula C12H17F3O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate
PubChem CID15021952
Molecular FormulaC12H17F3O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Namediethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate
SMILESCCCC(C(=O)OCC)(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O5/c1-4-7-11(9(17)19-5-2,10(18)20-6-3)8(16)12(13,14)15/h4-7H2,1-3H3
InChIKeyKSNITZCLYBVDDL-UHFFFAOYSA-N
XLogP2.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.03
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

Diethyl dipropylmalonate
CID 80168
Ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate
CID 536110
Ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate
CID 14249553
Diethyl(2,2-dimethylpropanoyl)propanedioate
CID 222563
1,3-Diethyl 2-ethyl-2-propylpropanedioate
CID 14594496
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl hexyl ester
CID 91691552
Diethylmalonic acid, hexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691553
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl pentyl ester
CID 91691564
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl propyl ester
CID 91691575
Diethylmalonic acid, 2-fluoroethyl pentyl ester
CID 91691881
Diethylmalonic acid, 2-fluoroethyl hexyl ester
CID 91691962
Diethylmalonic acid, pentyl 1,1,1-trifluoroprop-2-yl ester
CID 91691985

Frequently Asked Questions

What is the IUPAC name of diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate?
The IUPAC name of diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate (CID 15021952) is diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate.
What is the SMILES notation for diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate?
The canonical SMILES for diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate is CCCC(C(=O)OCC)(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate?
The InChIKey is KSNITZCLYBVDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O5/c1-4-7-11(9(17)19-5-2,10(18)20-6-3)8(16)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate?
diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate has a molecular weight of 298.26 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate is sourced from PubChem (CID 15021952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).