Diethyl 2-n-propyl-2-trifluoroacetylmalonate

C12H17F3O5 — CID 15021952

IUPACdiethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate
SMILESCCCC(C(=O)C(F)(F)F)(C(=O)OCC)C(=O)OCC
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
MW298.25 g/mol
LogP3.20
Rot. Bonds9

About Diethyl 2-n-propyl-2-trifluoroacetylmalonate

Diethyl 2-n-propyl-2-trifluoroacetylmalonate (PubChem CID 15021952) has the molecular formula C12H17F3O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate.

Molecular Properties

Compound NameDiethyl 2-n-propyl-2-trifluoroacetylmalonate
PubChem CID15021952
Molecular FormulaC12H17F3O5
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Namediethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate
SMILESCCCC(C(=O)C(F)(F)F)(C(=O)OCC)C(=O)OCC
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
XLogP3.20
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity358

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze Diethyl 2-n-propyl-2-trifluoroacetylmalonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-n-propyl-2-trifluoroacetylmalonate?
The IUPAC name of Diethyl 2-n-propyl-2-trifluoroacetylmalonate (CID 15021952) is diethyl 2-propyl-2-(2,2,2-trifluoroacetyl)propanedioate.
What is the SMILES notation for Diethyl 2-n-propyl-2-trifluoroacetylmalonate?
The canonical SMILES for Diethyl 2-n-propyl-2-trifluoroacetylmalonate is CCCC(C(=O)C(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of Diethyl 2-n-propyl-2-trifluoroacetylmalonate?
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-n-propyl-2-trifluoroacetylmalonate?
Diethyl 2-n-propyl-2-trifluoroacetylmalonate has a molecular weight of 298.25 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 2-n-propyl-2-trifluoroacetylmalonate is sourced from PubChem (CID 15021952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).