6-oxobicyclo[2.2.2]octane-2-carboxylic acid

C9H12O3 — CID 542395

IUPAC6-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1C(=O)C2
InChIInChI=1S/C9H12O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-7H,1-4H2,(H,11,12)
InChIKeyVIEVQDSYBPQRLJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

About 6-oxobicyclo[2.2.2]octane-2-carboxylic acid

6-oxobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 542395) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-oxobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-oxobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID542395
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1C(=O)C2
InChIInChI=1S/C9H12O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-7H,1-4H2,(H,11,12)
InChIKeyVIEVQDSYBPQRLJ-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-oxobicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 6-oxobicyclo[2.2.2]octane-2-carboxylic acid (CID 542395) is 6-oxobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 6-oxobicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1CC2CCC1C(=O)C2.
What is the InChIKey of 6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VIEVQDSYBPQRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-7H,1-4H2,(H,11,12).
What are the key properties of 6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
6-oxobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 542395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).