1,4-dioxane

C12H24O6 — CID 161483686

IUPAC1,4-dioxane
SMILESC1COCCO1.C1COCCO1.C1COCCO1
InChIInChI=1S/3C4H8O2/c3*1-2-6-4-3-5-1/h3*1-4H2
InChIKeyWERTZCDMKUHYNL-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.10
Rot. Bonds

About 1,4-dioxane

1,4-dioxane (PubChem CID 161483686) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1,4-dioxane.

Molecular Properties

Compound Name1,4-dioxane
PubChem CID161483686
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name1,4-dioxane
SMILESC1COCCO1.C1COCCO1.C1COCCO1
InChIInChI=1S/3C4H8O2/c3*1-2-6-4-3-5-1/h3*1-4H2
InChIKeyWERTZCDMKUHYNL-UHFFFAOYSA-N
XLogP0.10
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,4-dioxane 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 1,4-dioxane?
The IUPAC name of 1,4-dioxane (CID 161483686) is 1,4-dioxane.
What is the SMILES notation for 1,4-dioxane?
The canonical SMILES for 1,4-dioxane is C1COCCO1.C1COCCO1.C1COCCO1.
What is the InChIKey of 1,4-dioxane?
The InChIKey is WERTZCDMKUHYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H8O2/c3*1-2-6-4-3-5-1/h3*1-4H2.
What are the key properties of 1,4-dioxane?
1,4-dioxane has a molecular weight of 264.32 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane is sourced from PubChem (CID 161483686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).