1,3-dioxane-2,5-dione

C4H4O4 — CID 19870792

IUPAC1,3-dioxane-2,5-dione
SMILESO=C1COC(=O)OC1
InChIInChI=1S/C4H4O4/c5-3-1-7-4(6)8-2-3/h1-2H2
InChIKeyHUXIZLVRQBDDKM-UHFFFAOYSA-N
MW116.07 g/mol
LogP-0.28
Rot. Bonds

About 1,3-dioxane-2,5-dione

1,3-dioxane-2,5-dione (PubChem CID 19870792) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is 1,3-dioxane-2,5-dione.

Molecular Properties

Compound Name1,3-dioxane-2,5-dione
PubChem CID19870792
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Name1,3-dioxane-2,5-dione
SMILESO=C1COC(=O)OC1
InChIInChI=1S/C4H4O4/c5-3-1-7-4(6)8-2-3/h1-2H2
InChIKeyHUXIZLVRQBDDKM-UHFFFAOYSA-N
XLogP-0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxane-2,5-dione?
The IUPAC name of 1,3-dioxane-2,5-dione (CID 19870792) is 1,3-dioxane-2,5-dione.
What is the SMILES notation for 1,3-dioxane-2,5-dione?
The canonical SMILES for 1,3-dioxane-2,5-dione is O=C1COC(=O)OC1.
What is the InChIKey of 1,3-dioxane-2,5-dione?
The InChIKey is HUXIZLVRQBDDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4/c5-3-1-7-4(6)8-2-3/h1-2H2.
What are the key properties of 1,3-dioxane-2,5-dione?
1,3-dioxane-2,5-dione has a molecular weight of 116.07 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxane-2,5-dione is sourced from PubChem (CID 19870792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).