4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

C6H6O4 — CID 21474824

IUPAC4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2OCC(=O)C21
InChIInChI=1S/C6H6O4/c7-2-1-10-5-3(2)4(5)6(8)9/h3-5H,1H2,(H,8,9)
InChIKeyZJDCGZDUSITHHE-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.72
Rot. Bonds1

About 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 21474824) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID21474824
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2OCC(=O)C21
InChIInChI=1S/C6H6O4/c7-2-1-10-5-3(2)4(5)6(8)9/h3-5H,1H2,(H,8,9)
InChIKeyZJDCGZDUSITHHE-UHFFFAOYSA-N
XLogP-0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid (CID 21474824) is 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2OCC(=O)C21.
What is the InChIKey of 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is ZJDCGZDUSITHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-2-1-10-5-3(2)4(5)6(8)9/h3-5H,1H2,(H,8,9).
What are the key properties of 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 21474824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).