ethyl 2,3-dioxocyclopentane-1-carboxylate

C8H10O4 — CID 130026867

IUPACethyl 2,3-dioxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C1=O
InChIInChI=1S/C8H10O4/c1-2-12-8(11)5-3-4-6(9)7(5)10/h5H,2-4H2,1H3
InChIKeyXHNSLLXZXNKBIU-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.10
Rot. Bonds2

About ethyl 2,3-dioxocyclopentane-1-carboxylate

ethyl 2,3-dioxocyclopentane-1-carboxylate (PubChem CID 130026867) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethyl 2,3-dioxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dioxocyclopentane-1-carboxylate
PubChem CID130026867
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameethyl 2,3-dioxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C1=O
InChIInChI=1S/C8H10O4/c1-2-12-8(11)5-3-4-6(9)7(5)10/h5H,2-4H2,1H3
InChIKeyXHNSLLXZXNKBIU-UHFFFAOYSA-N
XLogP0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2,3-dioxocyclopentane-1-carboxylate 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

ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl 1,3-dimethyl-4-oxo-6,7-dihydro-5H-indazole-5-carboxylate
CID 22402933
ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
CID 23157134
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610
ethyl 2-(2,3-dioxocyclopentyl)acetate
CID 91389872
ethyl (3R)-4-oxo-1,2,3,9-tetrahydrocarbazole-3-carboxylate
CID 139081220
ethyl 3-ethenyl-2-oxo-4-[(Z)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
CID 89387939
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate
CID 12720638

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dioxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 2,3-dioxocyclopentane-1-carboxylate (CID 130026867) is ethyl 2,3-dioxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2,3-dioxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2,3-dioxocyclopentane-1-carboxylate is CCOC(=O)C1CCC(=O)C1=O.
What is the InChIKey of ethyl 2,3-dioxocyclopentane-1-carboxylate?
The InChIKey is XHNSLLXZXNKBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-12-8(11)5-3-4-6(9)7(5)10/h5H,2-4H2,1H3.
What are the key properties of ethyl 2,3-dioxocyclopentane-1-carboxylate?
ethyl 2,3-dioxocyclopentane-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dioxocyclopentane-1-carboxylate is sourced from PubChem (CID 130026867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).