diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate

C16H22O4 — CID 131743293

IUPACdiethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CC2CC(CC)=CC12
InChIInChI=1S/C16H22O4/c1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3/h8,11-12H,4-7,9H2,1-3H3
InChIKeyIZDZVKMHQRMMPM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds5

About diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate

diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate (PubChem CID 131743293) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate
PubChem CID131743293
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1CC2CC(CC)=CC12
InChIInChI=1S/C16H22O4/c1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3/h8,11-12H,4-7,9H2,1-3H3
InChIKeyIZDZVKMHQRMMPM-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate 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

sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide
CID 158501742
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
ethyl 4-ethyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91169541
ethyl 5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59789428
(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one
CID 129409262
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
CID 159370772
CID 159370772
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
diethyl 2-(4-hydroxy-1,3-dithiolan-2-ylidene)propanedioate
CID 12801576
ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11041394
tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 86646125
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate?
The IUPAC name of diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate (CID 131743293) is diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate.
What is the SMILES notation for diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate?
The canonical SMILES for diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1CC2CC(CC)=CC12.
What is the InChIKey of diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate?
The InChIKey is IZDZVKMHQRMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-10-7-11-9-13(12(11)8-10)14(15(17)19-5-2)16(18)20-6-3/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate?
diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene)propanedioate is sourced from PubChem (CID 131743293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).