methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C11H14O5 — CID 14919543

IUPACmethyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCCOC1CC2C=CC1(C(=O)OC)C(=O)O2
InChIInChI=1S/C11H14O5/c1-3-15-8-6-7-4-5-11(8,9(12)14-2)10(13)16-7/h4-5,7-8H,3,6H2,1-2H3
InChIKeySHKRMDIFWPSIOZ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.44
Rot. Bonds3

About methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 14919543) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID14919543
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCCOC1CC2C=CC1(C(=O)OC)C(=O)O2
InChIInChI=1S/C11H14O5/c1-3-15-8-6-7-4-5-11(8,9(12)14-2)10(13)16-7/h4-5,7-8H,3,6H2,1-2H3
InChIKeySHKRMDIFWPSIOZ-UHFFFAOYSA-N
XLogP0.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.44
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 methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 14919543) is methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is CCOC1CC2C=CC1(C(=O)OC)C(=O)O2.
What is the InChIKey of methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is SHKRMDIFWPSIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-15-8-6-7-4-5-11(8,9(12)14-2)10(13)16-7/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 14919543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).