diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate

C13H21F3O4 — CID 103973022

IUPACdiethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
SMILESCCOC(=O)C(CC)(CCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H21F3O4/c1-4-12(10(17)19-5-2,11(18)20-6-3)8-7-9-13(14,15)16/h4-9H2,1-3H3
InChIKeySZPXPWNFECFPAF-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds8

About diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate

diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate (PubChem CID 103973022) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
PubChem CID103973022
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Namediethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
SMILESCCOC(=O)C(CC)(CCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C13H21F3O4/c1-4-12(10(17)19-5-2,11(18)20-6-3)8-7-9-13(14,15)16/h4-9H2,1-3H3
InChIKeySZPXPWNFECFPAF-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-ethyl-2-(4-methoxybutyl)propanedioate
CID 104651057
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 59110056
diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 22033144
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate (CID 103973022) is diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate is CCOC(=O)C(CC)(CCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate?
The InChIKey is SZPXPWNFECFPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-4-12(10(17)19-5-2,11(18)20-6-3)8-7-9-13(14,15)16/h4-9H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate?
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate is sourced from PubChem (CID 103973022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).