ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate

C12H16O3 — CID 10750864

IUPACethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate
SMILESC/C=C\CC1(C(=O)OCC)CC=CC1=O
InChIInChI=1S/C12H16O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3,5-7H,4,8-9H2,1-2H3/b5-3-
InChIKeyUQZPYWNFHBPMJV-HYXAFXHYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds4

About ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate

ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 10750864) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID10750864
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate
SMILESC/C=C\CC1(C(=O)OCC)CC=CC1=O
InChIInChI=1S/C12H16O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3,5-7H,4,8-9H2,1-2H3/b5-3-
InChIKeyUQZPYWNFHBPMJV-HYXAFXHYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate (CID 10750864) is ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate is C/C=C\CC1(C(=O)OCC)CC=CC1=O.
What is the InChIKey of ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is UQZPYWNFHBPMJV-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3,5-7H,4,8-9H2,1-2H3/b5-3-.
What are the key properties of ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate?
ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-but-2-enyl]-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10750864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).