alpha-Myrcene
PubChem CID: 519324
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Myrcene, .alpha.-Myrcene, 1686-30-2, 2-methyl-6-methylideneocta-1,7-diene, 1,7-Octadiene, 2-methyl-6-methylene-, Alpha myrcene, DTXSID50333971, 2-Methyl-6-methylene-1,7-octadiene #, NS00094735 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CC=C)CCCC=C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-methylideneocta-1,7-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYBREYKSZAROCT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.164 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.518 |
| Synonyms | α -myrcene, α-myrcene, α-myrecene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC(=C)C |
| Compound Name | alpha-Myrcene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2778756 |
| Inchi | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5H,1-2,4,6-8H2,3H3 |
| Smiles | CC(=C)CCCC(=C)C=C |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1198 - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698636 - 8. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1287011 - 9. Outgoing r'ship
FOUND_INto/from Isodon Rugosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 10. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1292 - 11. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1503068 - 12. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1574213 - 15. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014