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

C10H12O3 — CID 135081131

IUPAC7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C=CC1C(=O)C2=O
InChIInChI=1S/C10H12O3/c1-2-13-8-5-6-3-4-7(8)10(12)9(6)11/h3-4,6-8H,2,5H2,1H3
InChIKeyWJJVBJUIWZVDNZ-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.74
Rot. Bonds2

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

7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 135081131) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID135081131
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C=CC1C(=O)C2=O
InChIInChI=1S/C10H12O3/c1-2-13-8-5-6-3-4-7(8)10(12)9(6)11/h3-4,6-8H,2,5H2,1H3
InChIKeyWJJVBJUIWZVDNZ-UHFFFAOYSA-N
XLogP0.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.74
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-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
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
Bicyclo[2.2.2]oct-5-en-2-one, 7-syn-hydroxy-
CID 565348
(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929169
(1R,4R)-7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 11008804

Frequently Asked Questions

What is the IUPAC name of 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione (CID 135081131) is 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione is CCOC1CC2C=CC1C(=O)C2=O.
What is the InChIKey of 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is WJJVBJUIWZVDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-13-8-5-6-3-4-7(8)10(12)9(6)11/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione has a molecular weight of 180.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 135081131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).