2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate

C11H13O6- — CID 134095457

IUPAC2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate
SMILESCCOC(=O)C1=C([O-])C(=O)C(C(=O)OCC)C1
InChIInChI=1S/C11H14O6/c1-3-16-10(14)6-5-7(9(13)8(6)12)11(15)17-4-2/h6,13H,3-5H2,1-2H3/p-1
InChIKeyNJSXXFVJFBCKRK-UHFFFAOYSA-M
MW241.22 g/mol
LogP-0.68
Rot. Bonds4

About 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate

2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate (PubChem CID 134095457) has the molecular formula C11H13O6- and a molecular weight of 241.22 g/mol. Its IUPAC name is 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate.

Molecular Properties

Compound Name2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate
PubChem CID134095457
Molecular FormulaC11H13O6-
Molecular Weight241.22 g/mol
Exact Mass241.07
IUPAC Name2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate
SMILESCCOC(=O)C1=C([O-])C(=O)C(C(=O)OCC)C1
InChIInChI=1S/C11H14O6/c1-3-16-10(14)6-5-7(9(13)8(6)12)11(15)17-4-2/h6,13H,3-5H2,1-2H3/p-1
InChIKeyNJSXXFVJFBCKRK-UHFFFAOYSA-M
XLogP-0.68
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate?
The IUPAC name of 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate (CID 134095457) is 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate.
What is the SMILES notation for 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate?
The canonical SMILES for 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate is CCOC(=O)C1=C([O-])C(=O)C(C(=O)OCC)C1.
What is the InChIKey of 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate?
The InChIKey is NJSXXFVJFBCKRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O6/c1-3-16-10(14)6-5-7(9(13)8(6)12)11(15)17-4-2/h6,13H,3-5H2,1-2H3/p-1.
What are the key properties of 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate?
2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate has a molecular weight of 241.22 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate is sourced from PubChem (CID 134095457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).