1,4-dioxane;1,4-dioxane-2,3-dione

C8H12O6 — CID 159785503

IUPAC1,4-dioxane;1,4-dioxane-2,3-dione
SMILESC1COCCO1.O=C1OCCOC1=O
InChIInChI=1S/C4H4O4.C4H8O2/c5-3-4(6)8-2-1-7-3;1-2-6-4-3-5-1/h1-2H2;1-4H2
InChIKeyNHWXGHBRJRXVBS-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.88
Rot. Bonds

About 1,4-dioxane;1,4-dioxane-2,3-dione

1,4-dioxane;1,4-dioxane-2,3-dione (PubChem CID 159785503) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1,4-dioxane;1,4-dioxane-2,3-dione.

Molecular Properties

Compound Name1,4-dioxane;1,4-dioxane-2,3-dione
PubChem CID159785503
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1,4-dioxane;1,4-dioxane-2,3-dione
SMILESC1COCCO1.O=C1OCCOC1=O
InChIInChI=1S/C4H4O4.C4H8O2/c5-3-4(6)8-2-1-7-3;1-2-6-4-3-5-1/h1-2H2;1-4H2
InChIKeyNHWXGHBRJRXVBS-UHFFFAOYSA-N
XLogP-0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,4-dioxane;1,4-dioxane-2,3-dione 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;1,4-dioxane-2,3-dione?
The IUPAC name of 1,4-dioxane;1,4-dioxane-2,3-dione (CID 159785503) is 1,4-dioxane;1,4-dioxane-2,3-dione.
What is the SMILES notation for 1,4-dioxane;1,4-dioxane-2,3-dione?
The canonical SMILES for 1,4-dioxane;1,4-dioxane-2,3-dione is C1COCCO1.O=C1OCCOC1=O.
What is the InChIKey of 1,4-dioxane;1,4-dioxane-2,3-dione?
The InChIKey is NHWXGHBRJRXVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C4H8O2/c5-3-4(6)8-2-1-7-3;1-2-6-4-3-5-1/h1-2H2;1-4H2.
What are the key properties of 1,4-dioxane;1,4-dioxane-2,3-dione?
1,4-dioxane;1,4-dioxane-2,3-dione has a molecular weight of 204.18 g/mol, XLogP of -0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1,4-dioxane-2,3-dione is sourced from PubChem (CID 159785503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).