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Chemical Molecules
Molecule Details
| Molecule ID | MOL54 | ||
| Compound Name | Cuparene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Cuparene |
| Synonym Name | (+)-Cuparene, (R)-Cuparene, (R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene |
| CAS ID | 16982-00-6 |
| IUPAC Name | 1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene |
| Molecular Formula | C15H22 |
| Chemical Safety | Irritant, Health Hazard |
| External Database ID |
86895 |
| Inchi | InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1 |
| INCHI Key | SLKPBCXNFNIJSV-HNNXBMFYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C2(CCCC2(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 | 202.33 g/mol |
| LogP (Octanol-Water) | 5.496 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| 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 | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecule Stability | Nil |
| Kovats retention Index | Semi-standard non-polar: 1500 |
| Physical Description |
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Spectra Information
Biological Activities
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