diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate

C13H18O5 — CID 556546

IUPACdiethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC2C=CC1CC2
InChIInChI=1S/C13H18O5/c1-3-16-11(14)13(12(15)17-4-2)9-5-7-10(18-13)8-6-9/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyCDWKQQJMZZEEGK-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.22
Rot. Bonds4

About diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate

diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate (PubChem CID 556546) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate
PubChem CID556546
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namediethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC2C=CC1CC2
InChIInChI=1S/C13H18O5/c1-3-16-11(14)13(12(15)17-4-2)9-5-7-10(18-13)8-6-9/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyCDWKQQJMZZEEGK-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate?
The IUPAC name of diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate (CID 556546) is diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)OC2C=CC1CC2.
What is the InChIKey of diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate?
The InChIKey is CDWKQQJMZZEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-16-11(14)13(12(15)17-4-2)9-5-7-10(18-13)8-6-9/h5,7,9-10H,3-4,6,8H2,1-2H3.
What are the key properties of diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate?
diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxabicyclo[2.2.2]oct-5-ene-3,3-dicarboxylate is sourced from PubChem (CID 556546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).