3-Methylbutyl Butanoate
Representations & DB's id
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| ChEBI: | CHEBI:87422 | |
|---|---|---|
| ChEMBL: | CHEMBL3187370 | |
| PubChem: | 7795 | |
| IUPAC: | 3-methylbutyl butanoate | |
| Standard InChI: | InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 | |
| Standard InChI Key: | PQLMXFQTAMDXIZ-UHFFFAOYSA-N | |
| SMILES: | CCCC(=O)OCCC(C)C | |
Molecular propeties
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| AlogP: | 2.38 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 0 | |
| Molecular Weight: | 158.13 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.889 | |
| Number of carbons: | 9 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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