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Chemical Molecules
Molecule Details
| Molecule ID | MOL71 | ||
| Compound Name | cis-alpha-Ocimene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | cis-alpha-Ocimene |
| Synonym Name | (Z)-alpha-ocimene |
| CAS ID | 6874-44-8 |
| IUPAC Name | (3Z)-3,7-dimethylocta-1,3,7-triene |
| Molecular Formula | C10H16 |
| Chemical Safety | |
| External Database ID |
5463455 |
| Inchi | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8- |
| INCHI Key | XJPBRODHZKDRCB-NTMALXAHSA-N |
| Canonical SMILES | CC(=C)CCC=C(C)C=C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Monoterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Natural sources of (Z)-alpha-ocimene include Eriosolena composita, Neolitsea aciculata, and other organisms about which information is currently known. |
Chemical & Physical Properties
| Molecular Weight | 136.23 g/mol |
| LogP (Octanol-Water) | 4.08 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 4 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 10 |
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| Physical Description |
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Spectra Information
Biological Activities
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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. |