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'}

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

3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
3,4-dihydroxy-2-methyl-2H-furan-5-one
CID 54676244
CID 172764488
CID 172764488
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid
CID 173156973
(2R)-3-chloro-2,4-dimethyl-2H-furan-5-one
CID 122546392
(2S,5S)-2-methyl-5-[(2S,4S)-2-methyl-5-oxo-1,3-dioxolan-4-yl]-1,3-dioxolan-4-one
CID 101343749
(5R)-2,5-dimethyl-1,3-dioxolan-4-one
CID 129027651
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393

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).