5,5-Dimethyl-2(5H)-furanone

Details

• Internal ID: 3abf62b9-86a5-4d1a-b321-75ec89e22a9f
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5,5-dimethylfuran-2-one
• SMILES (Canonical): CC1(C=CC(=O)O1)C
• SMILES (Isomeric): CC1(C=CC(=O)O1)C
• InChI: InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3
• InChI Key: YNKQMZRTPPVLLL-UHFFFAOYSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₂
• Molecular Weight: 112.13 g/mol
• Exact Mass: 112.052429494 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.80

Synonyms

• 2(5H)-Furanone, 5,5-dimethyl-
• 20019-64-1
• 4,4-Dimethyl-2-butenolide
• 5,5-Dimethylfuran-2(5H)-one
• 4,4-Dimethyl-2-buten-4-olide
• 4,4-Dimethylbut-2-enolide
• 5,5-Dimethylbut-3-enolide
• 0HJB56V40L
• 5,5-dimethylfuran-2-one
• UNII-0HJB56V40L
• 5,5-DIMETHYL-2-FURANONE
• dimethyl-2(5h)-furanone
• 5,5-dimethyluran-2-one
• 4,4-Dimethylcrotonolactone
• SCHEMBL3834814
• DTXSID90173833
• CHEBI:173379
• YNKQMZRTPPVLLL-UHFFFAOYSA-N
• 5,5-dimethyl-2,5-dihydrofuran-2-one
• 4,4-DIMETHYLBUT-2-EN-4-OLIDE
• 2,2-DIMETHYL-5-OXO-2,5-DIHYDROFURAN
• 4-HYDROXY-4-METHYL-2-PENTENOIC ACID LACTONE
• Q27236787
• 2-PENTENOIC ACID, 4-HYDROXY-4-METHYL-, .GAMMA.-LACTONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.72%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.03%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%

Plants that contains it

• Artemisia arbuscula

Cross-Links

• PubChem: 29909
• LOTUS: LTS0128807
• wikiData: Q27236787