2-Octene-2-ol acetate

Details

• Internal ID: 027cb141-7256-4481-b4c1-7ba147c1b3e4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Enol esters
• IUPAC Name: oct-2-en-2-yl acetate
• SMILES (Canonical): CCCCCC=C(C)OC(=O)C
• SMILES (Isomeric): CCCCCC=C(C)OC(=O)C
• InChI: InChI=1S/C10H18O2/c1-4-5-6-7-8-9(2)12-10(3)11/h8H,4-7H2,1-3H3
• InChI Key: MHPJMRRHDSSIFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30

Synonyms

• 26735-85-3

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
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.68%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.84%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.26%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.74%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.82%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.78%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.53%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.23%	100.00%

Plants that contains it

• Basella alba

Cross-Links

• PubChem: 91433455
• LOTUS: LTS0198610
• wikiData: Q105163938