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

C11H14O3 — CID 85365181

IUPAC7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C(=O)C(=O)C1C=C2C
InChIInChI=1S/C11H14O3/c1-3-14-9-5-7-6(2)4-8(9)11(13)10(7)12/h4,7-9H,3,5H2,1-2H3
InChIKeyWDOPQURQOHASLY-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.13
Rot. Bonds2

About 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione

7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 85365181) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID85365181
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C(=O)C(=O)C1C=C2C
InChIInChI=1S/C11H14O3/c1-3-14-9-5-7-6(2)4-8(9)11(13)10(7)12/h4,7-9H,3,5H2,1-2H3
InChIKeyWDOPQURQOHASLY-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'}

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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
8-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85404929
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 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione (CID 85365181) is 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione is CCOC1CC2C(=O)C(=O)C1C=C2C.
What is the InChIKey of 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is WDOPQURQOHASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-14-9-5-7-6(2)4-8(9)11(13)10(7)12/h4,7-9H,3,5H2,1-2H3.
What are the key properties of 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione?
7-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 7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 85365181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).