3-hydroperoxydioxane

C4H8O4 — CID 172736138

IUPAC3-hydroperoxydioxane
SMILESOOC1CCCOO1
InChIInChI=1S/C4H8O4/c5-7-4-2-1-3-6-8-4/h4-5H,1-3H2
InChIKeyILTDEKZSPKVYTE-UHFFFAOYSA-N
MW120.10 g/mol
LogP0.54
Rot. Bonds1

About 3-hydroperoxydioxane

3-hydroperoxydioxane (PubChem CID 172736138) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 3-hydroperoxydioxane.

Molecular Properties

Compound Name3-hydroperoxydioxane
PubChem CID172736138
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name3-hydroperoxydioxane
SMILESOOC1CCCOO1
InChIInChI=1S/C4H8O4/c5-7-4-2-1-3-6-8-4/h4-5H,1-3H2
InChIKeyILTDEKZSPKVYTE-UHFFFAOYSA-N
XLogP0.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-hydroperoxydioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxydioxane?
The IUPAC name of 3-hydroperoxydioxane (CID 172736138) is 3-hydroperoxydioxane.
What is the SMILES notation for 3-hydroperoxydioxane?
The canonical SMILES for 3-hydroperoxydioxane is OOC1CCCOO1.
What is the InChIKey of 3-hydroperoxydioxane?
The InChIKey is ILTDEKZSPKVYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4/c5-7-4-2-1-3-6-8-4/h4-5H,1-3H2.
What are the key properties of 3-hydroperoxydioxane?
3-hydroperoxydioxane has a molecular weight of 120.10 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxydioxane is sourced from PubChem (CID 172736138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).