(E,5S)-5-ethyl-6-methylhept-3-en-2-one

Details

• Internal ID: 6c3e7857-e2e1-4873-b325-a3bf67518ccc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: (E,5S)-5-ethyl-6-methylhept-3-en-2-one
• SMILES (Canonical): CCC(C=CC(=O)C)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/C(=O)C)C(C)C
• InChI: InChI=1S/C10H18O/c1-5-10(8(2)3)7-6-9(4)11/h6-8,10H,5H2,1-4H3/b7-6+/t10-/m1/s1
• InChI Key: BCYUENXUQILNAA-VQCYPWCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

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	92.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.15%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.71%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.50%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.41%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.69%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.68%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.33%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.08%	99.17%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 162959185
• LOTUS: LTS0226278
• wikiData: Q104923719