3-oxobicyclo[2.2.2]octane-1-carboxylic acid

C9H12O3 — CID 14384597

IUPAC3-oxobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C1CC2(C(=O)O)CCC1CC2
InChIInChI=1S/C9H12O3/c10-7-5-9(8(11)12)3-1-6(7)2-4-9/h6H,1-5H2,(H,11,12)
InChIKeyYXDWRLJUEHUEMF-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.22
Rot. Bonds1

About 3-oxobicyclo[2.2.2]octane-1-carboxylic acid

3-oxobicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 14384597) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-oxobicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name3-oxobicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID14384597
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-oxobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C1CC2(C(=O)O)CCC1CC2
InChIInChI=1S/C9H12O3/c10-7-5-9(8(11)12)3-1-6(7)2-4-9/h6H,1-5H2,(H,11,12)
InChIKeyYXDWRLJUEHUEMF-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxobicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 3-oxobicyclo[2.2.2]octane-1-carboxylic acid (CID 14384597) is 3-oxobicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 3-oxobicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 3-oxobicyclo[2.2.2]octane-1-carboxylic acid is O=C1CC2(C(=O)O)CCC1CC2.
What is the InChIKey of 3-oxobicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YXDWRLJUEHUEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-5-9(8(11)12)3-1-6(7)2-4-9/h6H,1-5H2,(H,11,12).
What are the key properties of 3-oxobicyclo[2.2.2]octane-1-carboxylic acid?
3-oxobicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 14384597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).