1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C12H12O — CID 134858980

IUPAC1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCCC12C=CC(O1)c1ccccc12
InChIInChI=1S/C12H12O/c1-2-12-8-7-11(13-12)9-5-3-4-6-10(9)12/h3-8,11H,2H2,1H3
InChIKeyOZPHHIHQZWRDEV-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.93
Rot. Bonds1

About 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 134858980) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID134858980
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCCC12C=CC(O1)c1ccccc12
InChIInChI=1S/C12H12O/c1-2-12-8-7-11(13-12)9-5-3-4-6-10(9)12/h3-8,11H,2H2,1H3
InChIKeyOZPHHIHQZWRDEV-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 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 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 134858980) is 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is CCC12C=CC(O1)c1ccccc12.
What is the InChIKey of 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is OZPHHIHQZWRDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-2-12-8-7-11(13-12)9-5-3-4-6-10(9)12/h3-8,11H,2H2,1H3.
What are the key properties of 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 172.23 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 134858980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).