4,4-Dimethyl-2-cyclohepten-1-one

Details

• Internal ID: 5f81299f-5251-4eaf-8348-1fac9319e3c3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 4,4-dimethylcyclohept-2-en-1-one
• SMILES (Canonical): CC1(CCCC(=O)C=C1)C
• SMILES (Isomeric): CC1(CCCC(=O)C=C1)C
• InChI: InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)5-7-9/h5,7H,3-4,6H2,1-2H3
• InChI Key: HLEDGYPSKFZVFV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O
• Molecular Weight: 138.21 g/mol
• Exact Mass: 138.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.30

Synonyms

• UNII-IPB5P3BQ3J
• IPB5P3BQ3J
• 2-Cyclohepten-1-one, 4,4-dimethyl-
• 36295-77-9
• SCHEMBL9541235
• DTXSID10189830
• Q27280837

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	92.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.91%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.22%	93.99%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

• Abies balsamea

Cross-Links

• PubChem: 53883083
• LOTUS: LTS0106871
• wikiData: Q27280837