1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H16O4 — CID 69021111

IUPAC1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)OC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O4/c1-3-13-7(2)14-11(12)9-6-8-4-5-10(9)15-8/h4-5,7-10H,3,6H2,1-2H3
InChIKeyWYFRJPUCKCVGOU-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.26
Rot. Bonds4

About 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 69021111) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID69021111
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)OC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O4/c1-3-13-7(2)14-11(12)9-6-8-4-5-10(9)15-8/h4-5,7-10H,3,6H2,1-2H3
InChIKeyWYFRJPUCKCVGOU-UHFFFAOYSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 69021111) is 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(C)OC(=O)C1CC2C=CC1O2.
What is the InChIKey of 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WYFRJPUCKCVGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-13-7(2)14-11(12)9-6-8-4-5-10(9)15-8/h4-5,7-10H,3,6H2,1-2H3.
What are the key properties of 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 69021111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).