diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate

C13H18O4 — CID 23513518

IUPACdiethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C2=CCC(C2)C1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyUPFPIQJPWHVYKZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds4

About diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate

diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate (PubChem CID 23513518) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate
PubChem CID23513518
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C2=CCC(C2)C1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyUPFPIQJPWHVYKZ-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate?
The IUPAC name of diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate (CID 23513518) is diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate is CCOC(=O)C1C2=CCC(C2)C1C(=O)OCC.
What is the InChIKey of diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate?
The InChIKey is UPFPIQJPWHVYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5,9-11H,3-4,6-7H2,1-2H3.
What are the key properties of diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate?
diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl bicyclo[2.2.1]hept-1(6)-ene-2,3-dicarboxylate is sourced from PubChem (CID 23513518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).