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

C15H20O5 — CID 173034190

IUPACdiethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC2(C=CC=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/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyHXOSBXSJNDCFHE-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds6

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

diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 173034190) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID173034190
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC2(C=CC=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/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyHXOSBXSJNDCFHE-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 102078757
dimethyl (3aR,4R,7aS)-4-formyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 102262708
dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 102262710
Dimethyl 2-[(6-formylcyclohex-2-en-1-yl)methyl]cyclopropane-1,1-dicarboxylate
CID 102368822
methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate
CID 134948200
dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135047385
diethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 162397531
2-Butyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548506
2-(2-Ethoxyethyl) 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548509

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 173034190) is diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CC2(C=CC=O)C1.
What is the InChIKey of diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is HXOSBXSJNDCFHE-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/h5-7,11H,3-4,8-10H2,1-2H3.
What are the key properties of diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate?
diethyl 1-(3-oxoprop-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 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-1-enyl)bicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 173034190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).