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Chemical Molecules
Molecule Details
| Molecule ID | MOL50 | ||
| Compound Name | Neophytadiene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Neophytadiene |
| Synonym Name | |
| CAS ID | 504-96-1 |
| IUPAC Name | 7,11,15-trimethyl-3-methylidenehexadec-1-ene |
| Molecular Formula | C20H38 |
| Chemical Safety | |
| External Database ID |
10446 |
| Inchi | InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3 |
| INCHI Key | NIDGCIPAMWNKOA-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Diterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Neophytadiene is a diterpene with a 3-methylidenehexadec-1-ene backbone, featuring methyl substitutions at positions 7, 11, and 15. It serves as an anti-inflammatory and antimicrobial agent, as well as a metabolite in both plants and algae. Classified as an alkene and a diterpene, neophytadiene exhibits diverse biological roles. |
Chemical & Physical Properties
| Molecular Weight | 278.5 g/mol |
| LogP (Octanol-Water) | 8.007 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 13 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 20 |
| 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 | Standard polar: 1915, 1933, 1912, 1910, 1915, 1921.9, 1961, 1914, 1922, 1931, 1931, 1949, 1920, 1918 |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | anti-inflammatory and antimicrobial |
| Molecule Target | |
| Comment |
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| References |
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