diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate

C12H16O5 — CID 14321571

IUPACdiethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2CCC(=O)C21
InChIInChI=1S/C12H16O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-6-8(13)9(7)12/h7,9H,3-6H2,1-2H3
InChIKeyDSHJXUTXEFBIHK-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.71
Rot. Bonds4

About diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate

diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate (PubChem CID 14321571) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
PubChem CID14321571
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namediethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2CCC(=O)C21
InChIInChI=1S/C12H16O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-6-8(13)9(7)12/h7,9H,3-6H2,1-2H3
InChIKeyDSHJXUTXEFBIHK-UHFFFAOYSA-N
XLogP0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
CID 146163835
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 14817744
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 10489517
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate
CID 11055002
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060

Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate?
The IUPAC name of diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate (CID 14321571) is diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate?
The canonical SMILES for diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C2CCC(=O)C21.
What is the InChIKey of diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate?
The InChIKey is DSHJXUTXEFBIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-6-8(13)9(7)12/h7,9H,3-6H2,1-2H3.
What are the key properties of diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate?
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate is sourced from PubChem (CID 14321571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).