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Chemical Molecules
Molecule Details
| Molecule ID | MOL97 | ||
| Compound Name | beta-Chamigrene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | beta-Chamigrene |
| Synonym Name | Chamigrene, Chamigren, 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene, Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene. |
| CAS ID | |
| IUPAC Name | 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene |
| Molecular Formula | C15H24 |
| Chemical Safety | |
| External Database ID |
29073 |
| Inchi | InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3 |
| INCHI Key | WLNGPDPILFYWKF-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC2(CC1)C(=C)CCCC2(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
As spiro[5.5]undec-2-ene, beta-chamigrene is a carbobicyclic molecule and sesquiterpene that has methyl groups at positions 3, 7, and 11 as well as methylidene groups at position 11. It is a carbobicyclic chemical and a sesquiterpene. |
Chemical & Physical Properties
| Molecular Weight | 204.35Â g/mol |
| LogP (Octanol-Water) | 4.7 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | |
| Boiling Point | |
| Water Solubility | |
| Henry's Law Constant | |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | "Standard Polar: 1740, 1686, 1735, 1737, 1726, 1723, 1701, 1701, 1737, 1724, 1755, 1702 " |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | antibacterial |
| Molecule Target | |
| Comment |
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| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. |