9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one

C11H14O2 — CID 14714284

IUPAC9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCOC1CC2C=CC1C=CC2=O
InChIInChI=1S/C11H14O2/c1-2-13-11-7-9-4-3-8(11)5-6-10(9)12/h3-6,8-9,11H,2,7H2,1H3
InChIKeyXVWLADGUQBVPQG-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.72
Rot. Bonds2

About 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one

9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 14714284) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID14714284
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCOC1CC2C=CC1C=CC2=O
InChIInChI=1S/C11H14O2/c1-2-13-11-7-9-4-3-8(11)5-6-10(9)12/h3-6,8-9,11H,2,7H2,1H3
InChIKeyXVWLADGUQBVPQG-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-ethoxybicyclo[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

6-Methoxy-4-prop-2-enylcyclohex-2-en-1-one
CID 54415987
4-Tetrahydropyranyl-cyclopent-2-enon
CID 129630412
1-(Oxan-4-yl)oct-1-en-3-one
CID 56992056
4-(2-Methoxyethyl)cyclohex-2-en-1-one
CID 91521970
4-Acetyl-6-methoxycyclohex-2-en-1-one
CID 123307835
4-(1-Ethoxyethyl)cyclopent-2-en-1-one
CID 12429582
9,9-Diethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 85568971
5-Methoxy-5-methylcyclohept-2-en-1-one
CID 85739862
(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 102059439
(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 102059440
(9R)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 102059649
9-Methoxy-9-methylbicyclo[3.2.2]nona-3,6-dien-2-one
CID 130036197

Frequently Asked Questions

What is the IUPAC name of 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one (CID 14714284) is 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one is CCOC1CC2C=CC1C=CC2=O.
What is the InChIKey of 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is XVWLADGUQBVPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-13-11-7-9-4-3-8(11)5-6-10(9)12/h3-6,8-9,11H,2,7H2,1H3.
What are the key properties of 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 14714284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).