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Chemical Molecules
Molecule Details
| Molecule ID | MOL42 | ||
| Compound Name | Isoitalicene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Isoitalicene |
| Synonym Name | (+)-isoitalicene, (+)-iso-italicene |
| CAS ID | |
| IUPAC Name | (1R,2R,5R,7R)-2,6,6,9-tetramethyltricyclo[5.4.0.01,5]undec-8-ene |
| Molecular Formula | C15H24 |
| Chemical Safety | |
| External Database ID |
10987385 |
| Inchi | InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1 |
| INCHI Key | BWAXOYJGXIEEOE-RGCMKSIDSA-N |
| Canonical SMILES | CC1CCC2C13CCC(=CC3C2(C)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 |
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Chemical & Physical Properties
| Molecular Weight | 204.35 g/mol |
| LogP (Octanol-Water) | 4.989 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | Nil |
| Boiling Point | Nil |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | |
| Vapour Pressure | |
| Molecule Density | |
| Molecule Stability | |
| Kovats retention Index | Standard polar: 1498, 1475, 1491, 1491, 1491, 1497 |
| Physical Description |
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Spectra Information
Biological Activities
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| References |
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