6-methyl-1,4-dioxane-2,3,5-trione

C5H4O5 — CID 87163287

IUPAC6-methyl-1,4-dioxane-2,3,5-trione
SMILESCC1OC(=O)C(=O)OC1=O
InChIInChI=1S/C5H4O5/c1-2-3(6)10-5(8)4(7)9-2/h2H,1H3
InChIKeyNTTULJUSPMCGAG-UHFFFAOYSA-N
MW144.08 g/mol
LogP-1.00
Rot. Bonds

About 6-methyl-1,4-dioxane-2,3,5-trione

6-methyl-1,4-dioxane-2,3,5-trione (PubChem CID 87163287) has the molecular formula C5H4O5 and a molecular weight of 144.08 g/mol. Its IUPAC name is 6-methyl-1,4-dioxane-2,3,5-trione.

Molecular Properties

Compound Name6-methyl-1,4-dioxane-2,3,5-trione
PubChem CID87163287
Molecular FormulaC5H4O5
Molecular Weight144.08 g/mol
Exact Mass144.01
IUPAC Name6-methyl-1,4-dioxane-2,3,5-trione
SMILESCC1OC(=O)C(=O)OC1=O
InChIInChI=1S/C5H4O5/c1-2-3(6)10-5(8)4(7)9-2/h2H,1H3
InChIKeyNTTULJUSPMCGAG-UHFFFAOYSA-N
XLogP-1.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.08
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,4-dioxane-2,3,5-trione?
The IUPAC name of 6-methyl-1,4-dioxane-2,3,5-trione (CID 87163287) is 6-methyl-1,4-dioxane-2,3,5-trione.
What is the SMILES notation for 6-methyl-1,4-dioxane-2,3,5-trione?
The canonical SMILES for 6-methyl-1,4-dioxane-2,3,5-trione is CC1OC(=O)C(=O)OC1=O.
What is the InChIKey of 6-methyl-1,4-dioxane-2,3,5-trione?
The InChIKey is NTTULJUSPMCGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O5/c1-2-3(6)10-5(8)4(7)9-2/h2H,1H3.
What are the key properties of 6-methyl-1,4-dioxane-2,3,5-trione?
6-methyl-1,4-dioxane-2,3,5-trione has a molecular weight of 144.08 g/mol, XLogP of -1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,4-dioxane-2,3,5-trione is sourced from PubChem (CID 87163287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).