1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one

C11H14O3 — CID 595292

IUPAC1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCOC12C=CC(=O)C(OC)(C=C1)CC2
InChIInChI=1S/C11H14O3/c1-13-10-4-3-9(12)11(14-2,7-5-10)8-6-10/h3-5,7H,6,8H2,1-2H3
InChIKeyQKDCVYQPVBIIQG-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.25
Rot. Bonds2

About 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one

1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 595292) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID595292
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCOC12C=CC(=O)C(OC)(C=C1)CC2
InChIInChI=1S/C11H14O3/c1-13-10-4-3-9(12)11(14-2,7-5-10)8-6-10/h3-5,7H,6,8H2,1-2H3
InChIKeyQKDCVYQPVBIIQG-UHFFFAOYSA-N
XLogP1.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bicyclo[3.2.2]nona-3,6-dien-2-one, 1-methoxy-
CID 572732
1-Methoxy-4-methylbicyclo(3.2.2)nona-3,6-dien-2-one
CID 101320307
(1R,5R)-1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 130906183

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one (CID 595292) is 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one is COC12C=CC(=O)C(OC)(C=C1)CC2.
What is the InChIKey of 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is QKDCVYQPVBIIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-13-10-4-3-9(12)11(14-2,7-5-10)8-6-10/h3-5,7H,6,8H2,1-2H3.
What are the key properties of 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxybicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 595292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).