ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

C12H18O3 — CID 135298423

IUPACethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1(CC)OC2C=CC1CC2
InChIInChI=1S/C12H18O3/c1-3-12(11(13)14-4-2)9-5-7-10(15-12)8-6-9/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyUEGVXBTXJOLMHB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

About ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate

ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 135298423) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID135298423
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1(CC)OC2C=CC1CC2
InChIInChI=1S/C12H18O3/c1-3-12(11(13)14-4-2)9-5-7-10(15-12)8-6-9/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyUEGVXBTXJOLMHB-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate 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 ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 135298423) is ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)C1(CC)OC2C=CC1CC2.
What is the InChIKey of ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is UEGVXBTXJOLMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-12(11(13)14-4-2)9-5-7-10(15-12)8-6-9/h5,7,9-10H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate?
ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 135298423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).