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Isoitalicene
MOL42| Molecule ID | MOL42 |
| Compound Name | Isoitalicene |
| Synonyms | (+)-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 |
| Molecular Weight | 204.35 g/mol g/mol |
| Molecule Type | Natural |
| Group | Phytochemicals |
3D Structure (JSmol)
JSmol
Chemical and Physical Properties
| Molecular Weight | 204.35 g/mol g/mol |
| LogP (Octanol-Water) | 4.989 |
| Hydrogen Donor Count | - |
| Hydrogen Acceptor Count | - |
| Rotatable Bond Count | - |
| Topological Surface Area | - |
| 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 | - |
| Molecular Stability | - |
| Kovats Retention Index | Standard polar: 1498, 1475, 1491, 1491, 1491, 1497 |
| Physical Description | <p> </p> |
Chemical Identifiers
| InChI | InChI=1S/C15H24/c1-10-7-8-15-11(2)5-... |
| InChI Key | BWAXOYJGXIEEOE-RGCMKSIDSA-N |
| Canonical SMILES | CC1CCC2C13CCC(=CC3C2(C)C)C |
| Molecular Type | Natural |
| Sub-group 1 | Terpenoids (Isoprenoids) |
| Sub-group 2 | sesquiterpenoid |
| Sub-group 3 | - |
| Sub-group 4 | - |
| Sub-group 5 | - |
Spectral Information
| Spectra Type | MS Spectra |
| Spectra Name | HR-MS |
| Spectra Test | Spectrum |
| Spectra Reference | NA |
Biological Activities
| Activity Name | - |
| Molecule Target | - |
| Comment | <p> </p> |
| References | <ol><li>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. <i>Nucleic acids research</i>, <i>49</i>(W1), W5-W14.</li><li>Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. <i>Nucleic acids research</i>, <i>47</i>(D1), D1102-D1109.</li></ol> |
Plant Source
| Plant Name | No specific plant recorded |
| Family | - |