5-oxo-1,4-dioxane-2-carboxylic acid

C5H6O5 — CID 84649079

IUPAC5-oxo-1,4-dioxane-2-carboxylic acid
SMILESO=C1COC(C(=O)O)CO1
InChIInChI=1S/C5H6O5/c6-4-2-9-3(1-10-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKeySDJVOPQFMINRPL-UHFFFAOYSA-N
MW146.10 g/mol
LogP-0.99
Rot. Bonds1

About 5-oxo-1,4-dioxane-2-carboxylic acid

5-oxo-1,4-dioxane-2-carboxylic acid (PubChem CID 84649079) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is 5-oxo-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1,4-dioxane-2-carboxylic acid
PubChem CID84649079
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Name5-oxo-1,4-dioxane-2-carboxylic acid
SMILESO=C1COC(C(=O)O)CO1
InChIInChI=1S/C5H6O5/c6-4-2-9-3(1-10-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKeySDJVOPQFMINRPL-UHFFFAOYSA-N
XLogP-0.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1,4-dioxane-2-carboxylic acid?
The IUPAC name of 5-oxo-1,4-dioxane-2-carboxylic acid (CID 84649079) is 5-oxo-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for 5-oxo-1,4-dioxane-2-carboxylic acid is O=C1COC(C(=O)O)CO1.
What is the InChIKey of 5-oxo-1,4-dioxane-2-carboxylic acid?
The InChIKey is SDJVOPQFMINRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c6-4-2-9-3(1-10-4)5(7)8/h3H,1-2H2,(H,7,8).
What are the key properties of 5-oxo-1,4-dioxane-2-carboxylic acid?
5-oxo-1,4-dioxane-2-carboxylic acid has a molecular weight of 146.10 g/mol, XLogP of -0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 84649079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).