diethyl 3-oxocyclopentane-1,1-dicarboxylate

C11H16O5 — CID 10977226

IUPACdiethyl 3-oxocyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)C1
InChIInChI=1S/C11H16O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h3-7H2,1-2H3
InChIKeyXBSAEVIOKMQREK-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.85
Rot. Bonds4

About diethyl 3-oxocyclopentane-1,1-dicarboxylate

diethyl 3-oxocyclopentane-1,1-dicarboxylate (PubChem CID 10977226) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is diethyl 3-oxocyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-oxocyclopentane-1,1-dicarboxylate
PubChem CID10977226
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namediethyl 3-oxocyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)C1
InChIInChI=1S/C11H16O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h3-7H2,1-2H3
InChIKeyXBSAEVIOKMQREK-UHFFFAOYSA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 3-oxocyclopentane-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1,3-Diethyl 2-(3-oxobutyl)propanedioate
CID 253183
Diethyl 1,1-cyclopentanedicarboxylate
CID 77830
2-Oxo-1-(2-oxo-propyl)-cyclopentanecarboxylic acid ethyl ester
CID 540019
Ethyl 1-acetylcyclopentane-1-carboxylate
CID 13050135
Ethyl 2-acetyl-2-methyl-5-oxohexanoate
CID 10910891
Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, methyl ester
CID 11356301
Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, ethyl ester
CID 11806371
2-Methylpropyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 397722
2-Acetyl-2-methylpentanedioic acid, 1-ethyl ester 5-methyl ester
CID 575226
2,4,4-Tri(ethoxycarbonyl)cyclopentanone
CID 10913611
Diethyl 2-acetyl-2-(2-formylethyl)succinate
CID 11076554
Methyl 3-(3-acetyl-2-oxooxolan-3-yl)propanoate
CID 11264352

Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxocyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-oxocyclopentane-1,1-dicarboxylate (CID 10977226) is diethyl 3-oxocyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-oxocyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-oxocyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(=O)C1.
What is the InChIKey of diethyl 3-oxocyclopentane-1,1-dicarboxylate?
The InChIKey is XBSAEVIOKMQREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h3-7H2,1-2H3.
What are the key properties of diethyl 3-oxocyclopentane-1,1-dicarboxylate?
diethyl 3-oxocyclopentane-1,1-dicarboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxocyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10977226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).