General Characteristics
| NatID | 1086 |
| Common Name | NatID_1086 |
| Molecular Formula | C11H20O2 |
| Chemical Class | Fatty Acyls > Fatty acid esters |
| Molecular Weight | 184.146 g/mol |
| Other names |
Representations
| Smiles | CC/C=C\CCOC(=O)C(C)CC |
| Inchi | InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- |
| Inchi Key | JKKGTSUICJWEKB-SREVYHEPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.93 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 13 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9234 | Lippia integrifolia | No | Unknown | del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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