3-Methylcyclohexyl acetate

Details

• Internal ID: 0e723191-e143-4e84-a5ca-890e1c76dd4b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (3-methylcyclohexyl) acetate
• SMILES (Canonical): CC1CCCC(C1)OC(=O)C
• SMILES (Isomeric): CC1CCCC(C1)OC(=O)C
• InChI: InChI=1S/C9H16O2/c1-7-4-3-5-9(6-7)11-8(2)10/h7,9H,3-6H2,1-2H3
• InChI Key: POTQUGZZORQESZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40

Synonyms

• 50539-20-3
• SCHEMBL2251878
• DTXSID90507472

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.87%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.12%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.20%	92.94%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.89%	95.27%
CHEMBL2581	P07339	Cathepsin D	81.35%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.68%	92.50%

Plants that contains it

• Mentha pulegium

Cross-Links

• PubChem: 12705474
• LOTUS: LTS0180229
• wikiData: Q82363720