Benzoic Acid 2-Methylpropyl Ester
Representations & DB's id
| ||
| ChEBI: | CHEBI:87500 | |
|---|---|---|
| ChEMBL: | CHEMBL2260714 | |
| PubChem: | 61048 | |
| IUPAC: | 2-methylpropyl benzoate | |
| Standard InChI: | InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 | |
| Standard InChI Key: | KYZHGEFMXZOSJN-UHFFFAOYSA-N | |
| SMILES: | CC(COC(=O)c1ccccc1)C | |
Molecular propeties
| ||
| AlogP: | 2.5 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 1 | |
| Molecular Weight: | 178.1 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.364 | |
| Number of carbons: | 11 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|