1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate

C8H11F3O4 — CID 174943642

IUPAC1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OC(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-5(6(12)14-4-2)7(13)15-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyZTNVPGALFMJAPI-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.64
Rot. Bonds4

About 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate

1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate (PubChem CID 174943642) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
PubChem CID174943642
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OC(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-3-5(6(12)14-4-2)7(13)15-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyZTNVPGALFMJAPI-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.64
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

1-O-ethyl 3-O-(1,1,1-trifluoro-2-methylpropan-2-yl) 2-ethylpropanedioate
CID 57230566
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
CID 103150167
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 5,5,5-trifluoro-3-oxo-2-propylpentanoate
CID 83048891
1-O-ethyl 3-O-formamido 2-ethylpropanedioate
CID 19350198
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate (CID 174943642) is 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OC(F)(F)F.
What is the InChIKey of 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate?
The InChIKey is ZTNVPGALFMJAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-3-5(6(12)14-4-2)7(13)15-8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate?
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate has a molecular weight of 228.17 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate is sourced from PubChem (CID 174943642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).