(1R,2S,5R)-2-Isopropyl-5-Methylcyclohexyl Acetate
Representations & DB's id
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| ChEBI: | CHEBI:104 | |
|---|---|---|
| ChEMBL: | CHEMBL2236867 | |
| PubChem: | 220674 | |
| IUPAC: | [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate | |
| Standard InChI: | InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 | |
| Standard InChI Key: | XHXUANMFYXWVNG-ADEWGFFLSA-N | |
| SMILES: | C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C | |
Molecular propeties
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| AlogP: | 3.01 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 1 | |
| Molecular Weight: | 198.16 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.917 | |
| Number of carbons: | 12 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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