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'}

Analyze 5,5-dimethyltrioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5,11,11-tetramethyl-1,3,7,9-tetraoxacyclododecane-4,6,10,12-tetrone
CID 175887369
ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
CID 142877166
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
4-iodo-4-methyldioxan-3-one
CID 118558101
4,4,5,5-tetramethyldioxolan-3-one
CID 2755692
3,3-dimethyloxetan-2-one;ethenone;formaldehyde
CID 165098325
4,4,5,5-tetramethyloxolan-2-one
CID 547832
5,5-dicyclopropyl-4,4-dimethyldioxolan-3-one
CID 11469644
(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
CID 155934344
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
3a,6a-dimethyl-5,6-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 58760782
3,3,5-trimethyloxolane-2,4-dione
CID 13439661

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).