3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid

C10H10O6 — CID 139936636

IUPAC3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid
SMILESO=C1CC2(C(=O)O)CCC1C(=O)C2C(=O)O
InChIInChI=1S/C10H10O6/c11-5-3-10(9(15)16)2-1-4(5)7(12)6(10)8(13)14/h4,6H,1-3H2,(H,13,14)(H,15,16)
InChIKeyHQJXGMBAJHLDCT-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.29
Rot. Bonds2

About 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid

3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid (PubChem CID 139936636) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid
PubChem CID139936636
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid
SMILESO=C1CC2(C(=O)O)CCC1C(=O)C2C(=O)O
InChIInChI=1S/C10H10O6/c11-5-3-10(9(15)16)2-1-4(5)7(12)6(10)8(13)14/h4,6H,1-3H2,(H,13,14)(H,15,16)
InChIKeyHQJXGMBAJHLDCT-UHFFFAOYSA-N
XLogP-0.29
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid?
The IUPAC name of 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid (CID 139936636) is 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid?
The canonical SMILES for 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid is O=C1CC2(C(=O)O)CCC1C(=O)C2C(=O)O.
What is the InChIKey of 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid?
The InChIKey is HQJXGMBAJHLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c11-5-3-10(9(15)16)2-1-4(5)7(12)6(10)8(13)14/h4,6H,1-3H2,(H,13,14)(H,15,16).
What are the key properties of 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid?
3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid has a molecular weight of 226.18 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxobicyclo[2.2.2]octane-1,2-dicarboxylic acid is sourced from PubChem (CID 139936636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).