(3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
PubChem CID: 5353086
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| Compound Synonyms | E,Z-alpha-Farnesene, UNII-3ZHF30A34I, alpha-Farnesene, (3E,6Z)-, 3ZHF30A34I, (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene, 28973-98-0, (E,Z)-.alpha.-Farnesene, FEMA No. 3839, (3E,6Z)-alpha-, 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (E,Z)-, 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6Z)-, 3,7,11-trimethyldodeca-1,3,6,10-tetraene, Farnesene - mixed isomers, (3E,6Z)-alpha-farnesene, E,Z-.ALPHA.-FARNESENE, CHEBI:39240, CXENHBSYCFFKJS-DZKMRSEMSA-N, FF00667, .ALPHA.-FARNESENE, (3E,6Z)-, FEMA NO. 3839, (3E,6Z)-.ALPHA.-, Q27119783, (3E,6Z)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C=C/C=C/C/C=CCCC=CC)C)))))/C)))))/C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | A mixture with 1,3(15),6,10-Farnesatetraene <ht>JVC34-G</ht> has been isolated from many plant sources and is used as a food flavourant (*FEMA 3839*). alpha-Farnesene is found in many foods, some of which are nutmeg, spearmint, sweet basil, and common oregano. |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXENHBSYCFFKJS-DZKMRSEMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.472 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.977 |
| Synonyms | 3,7,11-Trimethyl-1,3,6,10-dodecatetraene, a-Farnesene, Sesquicitronellene, (e,z)- α -farnesene, (e,z)-alpha-farnesene, (e,z)-α-farnesene, sesquicitronellene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, C=C/C(C)=C/C, CC=C(C)C |
| Compound Name | (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.5666134 |
| Inchi | InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12- |
| Smiles | CC(=CCC/C(=C\C/C=C(\C)/C=C)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699689 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700690 - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643630 - 5. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Kyllinga Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699120 - 9. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1779 - 17. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698492 - 18. Outgoing r'ship
FOUND_INto/from Sassafras Albidum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 19. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all