8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione

C11H14O3 — CID 85404929

IUPAC8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C=C(C)C1C(=O)C2=O
InChIInChI=1S/C11H14O3/c1-3-14-8-5-7-4-6(2)9(8)11(13)10(7)12/h4,7-9H,3,5H2,1-2H3
InChIKeyMCXZXMIXOJHLRC-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.13
Rot. Bonds2

About 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione

8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 85404929) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID85404929
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C=C(C)C1C(=O)C2=O
InChIInChI=1S/C11H14O3/c1-3-14-8-5-7-4-6(2)9(8)11(13)10(7)12/h4,7-9H,3,5H2,1-2H3
InChIKeyMCXZXMIXOJHLRC-UHFFFAOYSA-N
XLogP1.13
TPSA43.37 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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione 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

5-Chloro-8-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135080755
7-Ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135081131
7-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
7-Butoxybicyclo[2.2.2]oct-5-en-2-one
CID 134975152
5-Chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135080861
(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929142
(1S,4S,8R)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929143
(1R,4R,7R)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929166
(1R,4R,7S)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929167
(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929169
(2S,3R,4R,5R)-5-ethyl-3-methoxy-4-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 59080606
(2S,3R,4R,5R)-3-methoxy-4,5-dimethyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 60115091

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione (CID 85404929) is 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione is CCOC1CC2C=C(C)C1C(=O)C2=O.
What is the InChIKey of 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is MCXZXMIXOJHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-14-8-5-7-4-6(2)9(8)11(13)10(7)12/h4,7-9H,3,5H2,1-2H3.
What are the key properties of 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 85404929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).