1,4-dioxane-2-carboxylic acid

C5H8O4 — CID 5230755

IUPAC1,4-dioxane-2-carboxylic acid
SMILESO=C(O)C1COCCO1
InChIInChI=1S/C5H8O4/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
InChIKeyVGBAYGFELCUXBS-UHFFFAOYSA-N
MW132.12 g/mol
LogP-0.51
Rot. Bonds1

About 1,4-dioxane-2-carboxylic acid

1,4-dioxane-2-carboxylic acid (PubChem CID 5230755) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is 1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxane-2-carboxylic acid
PubChem CID5230755
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Name1,4-dioxane-2-carboxylic acid
SMILESO=C(O)C1COCCO1
InChIInChI=1S/C5H8O4/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
InChIKeyVGBAYGFELCUXBS-UHFFFAOYSA-N
XLogP-0.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane-2-carboxylic acid?
The IUPAC name of 1,4-dioxane-2-carboxylic acid (CID 5230755) is 1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for 1,4-dioxane-2-carboxylic acid?
The canonical SMILES for 1,4-dioxane-2-carboxylic acid is O=C(O)C1COCCO1.
What is the InChIKey of 1,4-dioxane-2-carboxylic acid?
The InChIKey is VGBAYGFELCUXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7).
What are the key properties of 1,4-dioxane-2-carboxylic acid?
1,4-dioxane-2-carboxylic acid has a molecular weight of 132.12 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 5230755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).