Acetic acid, 3-cyclohex-1-enyl-1-methylprop-2-ynyl ester

Details

• Internal ID: c517545c-a17c-4160-9981-69884a692720
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 4-(cyclohexen-1-yl)but-3-yn-2-yl acetate
• SMILES (Canonical): CC(C#CC1=CCCCC1)OC(=O)C
• SMILES (Isomeric): CC(C#CC1=CCCCC1)OC(=O)C
• InChI: InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h6,10H,3-5,7H2,1-2H3
• InChI Key: HWUVWTVJCIZTMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.50

Synonyms

• 3-(1-Cyclohexen-1-yl)-1-methyl-2-propynyl acetate #
• Acetic acid, 3-cyclohex-1-enyl-1-methylprop-2-ynyl ester

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	95.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.51%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 585074
• LOTUS: LTS0183628
• wikiData: Q105034838