2-Methyl-6-methylideneocta-1,7-dien-3-one
PubChem CID: 93231
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methyl-6-methylene-1,7-octadien-3-one, 41702-60-7, 2-methyl-6-methylideneocta-1,7-dien-3-one, 1,7-Octadien-3-one, 2-methyl-6-methylene-, 2-methyl-6-methyleneocta-1,7-dien-3-one, 2-Methyl-6-methylidene-1,7-octadien-3-one, DTXSID90961914, starbld0030106, 2,6-Dimethyleneoct-7-en-3-one, YZWOKWMEQQCMRN-UHFFFAOYSA-N, DTXCID701389729, RBA70260, 2-Methyl-6-methylen-octa-1,7-dien-3-one, 2-Methyl-6-methylene-1,7-octadien-3-one #, EN300-6489236, 828-466-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CC=C)CCC=O)C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-methylideneocta-1,7-dien-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZWOKWMEQQCMRN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.231 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.014 |
| Synonyms | 1,7-octadien-3-one 2-methyl-6-methylene-, 1,7-octadien-3-one, 2-methyl-6-methylene, 2-methyl-6-methylene-1,7-octadien-3-one, 2-methyl-6-methylene-octa-1,7-dien-3-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, C=CC(=C)C |
| Compound Name | 2-Methyl-6-methylideneocta-1,7-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3250702 |
| Inchi | InChI=1S/C10H14O/c1-5-9(4)6-7-10(11)8(2)3/h5H,1-2,4,6-7H2,3H3 |
| Smiles | CC(=C)C(=O)CCC(=C)C=C |
| Nring | 0.0 |
| 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 Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697780 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Luffa Acutangula (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.999 - 12. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678 - 13. Outgoing r'ship
FOUND_INto/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698490