7-Methyloctan-2-one

Details

• Internal ID: ec755b7e-f949-404d-99a3-7656a5b2d1f1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 7-methyloctan-2-one
• SMILES (Canonical): CC(C)CCCCC(=O)C
• SMILES (Isomeric): CC(C)CCCCC(=O)C
• InChI: InChI=1S/C9H18O/c1-8(2)6-4-5-7-9(3)10/h8H,4-7H2,1-3H3
• InChI Key: OPSQVVYXYQMUEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O
• Molecular Weight: 142.24 g/mol
• Exact Mass: 142.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.80

Synonyms

• 1482-13-9
• 7-methyl-2-octanone
• starbld0044209
• SCHEMBL290187
• 7-Methyloctan-2-one, 97%
• OPSQVVYXYQMUEV-UHFFFAOYSA-N
• DTXSID101037023
• MFCD11553486
• AKOS006324126

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	94.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.88%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.34%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.78%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.36%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.77%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.21%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.14%	91.11%

Plants that contains it

• Ruta angustifolia

Cross-Links

• PubChem: 519008
• LOTUS: LTS0253980
• wikiData: Q104375783