5,5-dimethyltrioxane-4,6-dione

C5H6O5 — CID 57073887

IUPAC5,5-dimethyltrioxane-4,6-dione
SMILESCC1(C)C(=O)OOOC1=O
InChIInChI=1S/C5H6O5/c1-5(2)3(6)8-10-9-4(5)7/h1-2H3
InChIKeySFNUPTFTRXBUMR-UHFFFAOYSA-N
MW146.10 g/mol
LogP-0.04
Rot. Bonds

About 5,5-dimethyltrioxane-4,6-dione

5,5-dimethyltrioxane-4,6-dione (PubChem CID 57073887) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is 5,5-dimethyltrioxane-4,6-dione.

Molecular Properties

Compound Name5,5-dimethyltrioxane-4,6-dione
PubChem CID57073887
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Name5,5-dimethyltrioxane-4,6-dione
SMILESCC1(C)C(=O)OOOC1=O
InChIInChI=1S/C5H6O5/c1-5(2)3(6)8-10-9-4(5)7/h1-2H3
InChIKeySFNUPTFTRXBUMR-UHFFFAOYSA-N
XLogP-0.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyltrioxane-4,6-dione?
The IUPAC name of 5,5-dimethyltrioxane-4,6-dione (CID 57073887) is 5,5-dimethyltrioxane-4,6-dione.
What is the SMILES notation for 5,5-dimethyltrioxane-4,6-dione?
The canonical SMILES for 5,5-dimethyltrioxane-4,6-dione is CC1(C)C(=O)OOOC1=O.
What is the InChIKey of 5,5-dimethyltrioxane-4,6-dione?
The InChIKey is SFNUPTFTRXBUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c1-5(2)3(6)8-10-9-4(5)7/h1-2H3.
What are the key properties of 5,5-dimethyltrioxane-4,6-dione?
5,5-dimethyltrioxane-4,6-dione has a molecular weight of 146.10 g/mol, XLogP of -0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyltrioxane-4,6-dione is sourced from PubChem (CID 57073887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).