3-Methylhexan-2-one
| Internal ID | eb660089-620d-4f4b-bb42-15bdd65ae228 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 3-methylhexan-2-one |
| SMILES (Canonical) | CCCC(C)C(=O)C |
| SMILES (Isomeric) | CCCC(C)C(=O)C |
| InChI | InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3 |
| InChI Key | GYWYASONLSQZBB-UHFFFAOYSA-N |
| Popularity | 29 references in papers |
| Molecular Formula | C7H14O |
| Molecular Weight | 114.19 g/mol |
| Exact Mass | 114.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.90 |
| 3-Methylhexan-2-one |
| 2550-21-2 |
| 2-Hexanone, 3-methyl- |
| EINECS 219-846-9 |
| DTXSID80870985 |
| RefChem:504234 |
| DTXCID40818661 |
| 219-846-9 |
| MFCD00039948 |
| Methyl 1-Methylbutyl Ketone |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 95.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.81% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.11% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.49% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.15% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.33% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.84% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.93% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 102846 |
| LOTUS | LTS0071211 |
| wikiData | Q82855128 |