CTK1J1717
CNP0212910.5 · C15H24 · View on COCONUT ↗
Identifiers
| Name | CTK1J1717 |
|---|
| IUPAC Name | (1~{R},9~{R})-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene |
|---|
| COCONUT ID | CNP0212910.5 |
|---|
| CAS | 68832-35-9 |
|---|
| InChIKey | NPNUFJAVOOONJE-UONOGXRCSA-N |
|---|
| InChI | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/t13-,14+/m0/s1 |
|---|
| SMILES | C=C1CCC=C(C)CC[C@@H]2[C@H]1CC2(C)C |
|---|
Properties
| Molecular Formula | C15H24 |
|---|
| Molecular Weight | 204.36 |
|---|
| Exact Mass | 204.18780 |
|---|
| Log P (ALogP) | 4.73 |
|---|
| TPSA | 0.00 |
|---|
| H-Bond Donors / Acceptors | 0 / 0 |
|---|
| Rotatable Bonds | 0 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.50 |
|---|
| NP-likeness | 3.43 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Sesquiterpenoids |
|---|
| NP Class | Caryophyllane sesquiterpenoids |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Prenol lipids |
|---|
| Chemical Subclass | Sesquiterpenoids |
|---|
Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
