2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate

C9H9F3O4 — CID 162563546

IUPAC2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate
SMILESO=C1CCC(=O)C1CCOC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4/c10-9(11,12)8(15)16-4-3-5-6(13)1-2-7(5)14/h5H,1-4H2
InChIKeyGSQJIRIICNCGPJ-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.03
Rot. Bonds3

About 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate

2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate (PubChem CID 162563546) has the molecular formula C9H9F3O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate
PubChem CID162563546
Molecular FormulaC9H9F3O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Name2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate
SMILESO=C1CCC(=O)C1CCOC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4/c10-9(11,12)8(15)16-4-3-5-6(13)1-2-7(5)14/h5H,1-4H2
InChIKeyGSQJIRIICNCGPJ-UHFFFAOYSA-N
XLogP1.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate (CID 162563546) is 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate is O=C1CCC(=O)C1CCOC(=O)C(F)(F)F.
What is the InChIKey of 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is GSQJIRIICNCGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4/c10-9(11,12)8(15)16-4-3-5-6(13)1-2-7(5)14/h5H,1-4H2.
What are the key properties of 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate?
2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 238.16 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxocyclopentyl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 162563546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).