3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid

C7H8O4 — CID 46244965

IUPAC3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)C1CC2CC1C(=O)O2
InChIInChI=1S/C7H8O4/c8-6(9)4-1-3-2-5(4)7(10)11-3/h3-5H,1-2H2,(H,8,9)
InChIKeyYWHQIVJPIBHBSV-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.02
Rot. Bonds1

About 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid

3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid (PubChem CID 46244965) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid
PubChem CID46244965
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)C1CC2CC1C(=O)O2
InChIInChI=1S/C7H8O4/c8-6(9)4-1-3-2-5(4)7(10)11-3/h3-5H,1-2H2,(H,8,9)
InChIKeyYWHQIVJPIBHBSV-UHFFFAOYSA-N
XLogP0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid?
The IUPAC name of 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid (CID 46244965) is 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid is O=C(O)C1CC2CC1C(=O)O2.
What is the InChIKey of 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid?
The InChIKey is YWHQIVJPIBHBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-6(9)4-1-3-2-5(4)7(10)11-3/h3-5H,1-2H2,(H,8,9).
What are the key properties of 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid?
3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid is sourced from PubChem (CID 46244965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).