2-oxabicyclo[2.2.2]octane-4-carboxylic acid

C8H12O3 — CID 135392984

IUPAC2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCC(CC1)OC2
InChIInChI=1S/C8H12O3/c9-7(10)8-3-1-6(2-4-8)11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyGMJTZQUTKHEYDW-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.03
Rot. Bonds1

About 2-oxabicyclo[2.2.2]octane-4-carboxylic acid

2-oxabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 135392984) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

Compound Name2-oxabicyclo[2.2.2]octane-4-carboxylic acid
PubChem CID135392984
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCC(CC1)OC2
InChIInChI=1S/C8H12O3/c9-7(10)8-3-1-6(2-4-8)11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyGMJTZQUTKHEYDW-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The IUPAC name of 2-oxabicyclo[2.2.2]octane-4-carboxylic acid (CID 135392984) is 2-oxabicyclo[2.2.2]octane-4-carboxylic acid.
What is the SMILES notation for 2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The canonical SMILES for 2-oxabicyclo[2.2.2]octane-4-carboxylic acid is O=C(O)C12CCC(CC1)OC2.
What is the InChIKey of 2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The InChIKey is GMJTZQUTKHEYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-7(10)8-3-1-6(2-4-8)11-5-8/h6H,1-5H2,(H,9,10).
What are the key properties of 2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
2-oxabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 135392984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).