2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid

C10H12O5 — CID 141297338

IUPAC2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid
SMILESO=C(O)C12CCC(C(=O)O)(CC1)C(=O)C2
InChIInChI=1S/C10H12O5/c11-6-5-9(7(12)13)1-3-10(6,4-2-9)8(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeySDXRUAUXPILDHB-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.68
Rot. Bonds2

About 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid

2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid (PubChem CID 141297338) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid
PubChem CID141297338
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid
SMILESO=C(O)C12CCC(C(=O)O)(CC1)C(=O)C2
InChIInChI=1S/C10H12O5/c11-6-5-9(7(12)13)1-3-10(6,4-2-9)8(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeySDXRUAUXPILDHB-UHFFFAOYSA-N
XLogP0.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid
CID 123881530
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
4-(3-methyl-2-oxoimidazolidin-1-yl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 118753937
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
6-oxobicyclo[3.2.1]octane-1-carboxylic acid
CID 12504898
4-aminobicyclo[2.2.1]heptane-1-carboxylic acid
CID 45084820
1-[2-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 105425261
4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid
CID 70476769
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid
CID 57123506
1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid
CID 64906263

Frequently Asked Questions

What is the IUPAC name of 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid?
The IUPAC name of 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid (CID 141297338) is 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid.
What is the SMILES notation for 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid?
The canonical SMILES for 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid is O=C(O)C12CCC(C(=O)O)(CC1)C(=O)C2.
What is the InChIKey of 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid?
The InChIKey is SDXRUAUXPILDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c11-6-5-9(7(12)13)1-3-10(6,4-2-9)8(14)15/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid?
2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid is sourced from PubChem (CID 141297338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).