3,5-dimethyl-1,4-dioxane-2,6-dione

C6H8O4 — CID 21261964

IUPAC3,5-dimethyl-1,4-dioxane-2,6-dione
SMILESCC1OC(C)C(=O)OC1=O
InChIInChI=1S/C6H8O4/c1-3-5(7)10-6(8)4(2)9-3/h3-4H,1-2H3
InChIKeySVIAAUKJQZPUCA-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.14
Rot. Bonds

About 3,5-dimethyl-1,4-dioxane-2,6-dione

3,5-dimethyl-1,4-dioxane-2,6-dione (PubChem CID 21261964) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3,5-dimethyl-1,4-dioxane-2,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-1,4-dioxane-2,6-dione
PubChem CID21261964
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3,5-dimethyl-1,4-dioxane-2,6-dione
SMILESCC1OC(C)C(=O)OC1=O
InChIInChI=1S/C6H8O4/c1-3-5(7)10-6(8)4(2)9-3/h3-4H,1-2H3
InChIKeySVIAAUKJQZPUCA-UHFFFAOYSA-N
XLogP-0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,4-dioxane-2,6-dione?
The IUPAC name of 3,5-dimethyl-1,4-dioxane-2,6-dione (CID 21261964) is 3,5-dimethyl-1,4-dioxane-2,6-dione.
What is the SMILES notation for 3,5-dimethyl-1,4-dioxane-2,6-dione?
The canonical SMILES for 3,5-dimethyl-1,4-dioxane-2,6-dione is CC1OC(C)C(=O)OC1=O.
What is the InChIKey of 3,5-dimethyl-1,4-dioxane-2,6-dione?
The InChIKey is SVIAAUKJQZPUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-3-5(7)10-6(8)4(2)9-3/h3-4H,1-2H3.
What are the key properties of 3,5-dimethyl-1,4-dioxane-2,6-dione?
3,5-dimethyl-1,4-dioxane-2,6-dione has a molecular weight of 144.13 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,4-dioxane-2,6-dione is sourced from PubChem (CID 21261964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).