diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate

C15H20O5 — CID 123153284

IUPACdiethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC2(CC=C=O)C1
InChIInChI=1S/C15H20O5/c1-3-19-12(17)15(13(18)20-4-2)9-11-8-14(11,10-15)6-5-7-16/h5,11H,3-4,6,8-10H2,1-2H3
InChIKeyJPGYMZPWNPPLJJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.68
Rot. Bonds6

About diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate

diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 123153284) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID123153284
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC2(CC=C=O)C1
InChIInChI=1S/C15H20O5/c1-3-19-12(17)15(13(18)20-4-2)9-11-8-14(11,10-15)6-5-7-16/h5,11H,3-4,6,8-10H2,1-2H3
InChIKeyJPGYMZPWNPPLJJ-UHFFFAOYSA-N
XLogP1.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-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

Qmaoulsqwrxrej-uhfffaoysa-
CID 15204815
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Ethyl 3-acetyl-1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
CID 23136249
Diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 58689529
Ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
CID 59516727
2-[3,3-Bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
CID 59516728
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
cis-diethyl (3S,4R)-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 101897662
dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 102078757
diethyl 1-[(Z)-2-trimethylsilylethenyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 102078823
dimethyl (1S,5R)-5-ethenylbicyclo[3.2.1]octane-6,6-dicarboxylate
CID 102198668

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 123153284) is diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CC2(CC=C=O)C1.
What is the InChIKey of diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is JPGYMZPWNPPLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-19-12(17)15(13(18)20-4-2)9-11-8-14(11,10-15)6-5-7-16/h5,11H,3-4,6,8-10H2,1-2H3.
What are the key properties of diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-oxoprop-2-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 123153284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).