9-Methyldecan-2-one

Details

• Internal ID: 55faadcd-6930-4e33-a12c-349ce6f3baf4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 9-methyldecan-2-one
• SMILES (Canonical): CC(C)CCCCCCC(=O)C
• SMILES (Isomeric): CC(C)CCCCCCC(=O)C
• InChI: InChI=1S/C11H22O/c1-10(2)8-6-4-5-7-9-11(3)12/h10H,4-9H2,1-3H3
• InChI Key: ZXNPJCRZXGWODB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O
• Molecular Weight: 170.29 g/mol
• Exact Mass: 170.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.90

Synonyms

• 2-Decanone, 9-methyl-
• 68067-35-6
• 2-Decanone, 9-methyl
• SCHEMBL1783020
• ZXNPJCRZXGWODB-UHFFFAOYSA-N
• A852584
• 3-(4-Chlorophenyl)-N-(3-methoxyphenyl)-3-oxopropanamide

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	95.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.37%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.92%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	87.20%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.67%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.34%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.78%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.36%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.77%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.55%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.48%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	80.27%	87.45%

Plants that contains it

• Ruta angustifolia
• Ruta graveolens

Cross-Links

• PubChem: 528742
• LOTUS: LTS0153279
• wikiData: Q104375779