1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

C11H16O2 — CID 55250430

IUPAC1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCO[C@]12C=C[C@H](CC1)CC2C(C)=O
InChIInChI=1S/C11H16O2/c1-8(12)10-7-9-3-5-11(10,13-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10?,11-/m1/s1
InChIKeyKJZQUTGGCFVTCY-GLYLRITDSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds2

About 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (PubChem CID 55250430) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
PubChem CID55250430
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCO[C@]12C=C[C@H](CC1)CC2C(C)=O
InChIInChI=1S/C11H16O2/c1-8(12)10-7-9-3-5-11(10,13-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10?,11-/m1/s1
InChIKeyKJZQUTGGCFVTCY-GLYLRITDSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]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-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The IUPAC name of 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (CID 55250430) is 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is CO[C@]12C=C[C@H](CC1)CC2C(C)=O.
What is the InChIKey of 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The InChIKey is KJZQUTGGCFVTCY-GLYLRITDSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(12)10-7-9-3-5-11(10,13-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3/t9-,10?,11-/m1/s1.
What are the key properties of 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone has a molecular weight of 180.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-1-methoxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is sourced from PubChem (CID 55250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).