ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate

C8H11F3O3 — CID 71762391

IUPACethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-14-7(13)6(12)4-5(2)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyFNRGKQPGGSWEAJ-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.71
Rot. Bonds4

About ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate

ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate (PubChem CID 71762391) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate
PubChem CID71762391
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Nameethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-14-7(13)6(12)4-5(2)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyFNRGKQPGGSWEAJ-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate?
The IUPAC name of ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate (CID 71762391) is ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate.
What is the SMILES notation for ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate?
The canonical SMILES for ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate is CCOC(=O)C(=O)CC(C)C(F)(F)F.
What is the InChIKey of ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate?
The InChIKey is FNRGKQPGGSWEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-14-7(13)6(12)4-5(2)8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate?
ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate has a molecular weight of 212.17 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,5-trifluoro-4-methyl-2-oxopentanoate is sourced from PubChem (CID 71762391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).