1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone

C12H16O2 — CID 139967494

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone
SMILESO=C(CC1COC1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c13-12(5-9-6-14-7-9)11-4-8-1-2-10(11)3-8/h1-2,8-11H,3-7H2
InChIKeyIFTCWYLVVNAVQY-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.80
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone (PubChem CID 139967494) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone
PubChem CID139967494
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone
SMILESO=C(CC1COC1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c13-12(5-9-6-14-7-9)11-4-8-1-2-10(11)3-8/h1-2,8-11H,3-7H2
InChIKeyIFTCWYLVVNAVQY-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone 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-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone (CID 139967494) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone is O=C(CC1COC1)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone?
The InChIKey is IFTCWYLVVNAVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-12(5-9-6-14-7-9)11-4-8-1-2-10(11)3-8/h1-2,8-11H,3-7H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone has a molecular weight of 192.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone is sourced from PubChem (CID 139967494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).