General Characteristics
2D structure
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