bicyclo[2.2.2]octane-2,3,5,8-tetrone

C8H6O4 — CID 70559708

IUPACbicyclo[2.2.2]octane-2,3,5,8-tetrone
SMILESO=C1C(=O)C2C(=O)CC1CC2=O
InChIInChI=1S/C8H6O4/c9-4-1-3-2-5(10)6(4)8(12)7(3)11/h3,6H,1-2H2
InChIKeyOFUXZOHIOXTIAZ-UHFFFAOYSA-N
MW166.13 g/mol
LogP-0.70
Rot. Bonds

About bicyclo[2.2.2]octane-2,3,5,8-tetrone

bicyclo[2.2.2]octane-2,3,5,8-tetrone (PubChem CID 70559708) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is bicyclo[2.2.2]octane-2,3,5,8-tetrone.

Molecular Properties

Compound Namebicyclo[2.2.2]octane-2,3,5,8-tetrone
PubChem CID70559708
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Namebicyclo[2.2.2]octane-2,3,5,8-tetrone
SMILESO=C1C(=O)C2C(=O)CC1CC2=O
InChIInChI=1S/C8H6O4/c9-4-1-3-2-5(10)6(4)8(12)7(3)11/h3,6H,1-2H2
InChIKeyOFUXZOHIOXTIAZ-UHFFFAOYSA-N
XLogP-0.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octane-2,3,5,8-tetrone?
The IUPAC name of bicyclo[2.2.2]octane-2,3,5,8-tetrone (CID 70559708) is bicyclo[2.2.2]octane-2,3,5,8-tetrone.
What is the SMILES notation for bicyclo[2.2.2]octane-2,3,5,8-tetrone?
The canonical SMILES for bicyclo[2.2.2]octane-2,3,5,8-tetrone is O=C1C(=O)C2C(=O)CC1CC2=O.
What is the InChIKey of bicyclo[2.2.2]octane-2,3,5,8-tetrone?
The InChIKey is OFUXZOHIOXTIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-4-1-3-2-5(10)6(4)8(12)7(3)11/h3,6H,1-2H2.
What are the key properties of bicyclo[2.2.2]octane-2,3,5,8-tetrone?
bicyclo[2.2.2]octane-2,3,5,8-tetrone has a molecular weight of 166.13 g/mol, XLogP of -0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octane-2,3,5,8-tetrone is sourced from PubChem (CID 70559708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).