2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene
PubChem CID: 6508206
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| Compound Synonyms | 6753-98-6, 2,6,6,9-tetramethyl-cycloundeca-1,4,8-triene, Humulene-alpha, (1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene, AKOS025295621, NCGC00178590-01, (1Z,4Z,8Z)-2,6,6,9-tetramethyl-cycloundeca-1,4,8-triene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C/C=C/CCC)C)/C=CC/C=CCC%11)))/C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of many essential oils including hops (Humulus lupulus) and cloves (Syzygium aromaticum). alpha-Humulene is found in many foods, some of which are winter savory, pepper (spice), cottonseed, and lemon balm. |
| Scaffold Graph Node Level | C1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCCC=CCCC=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAMPSKZZVDUYOS-KXWHQPPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.072 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.076 |
| Synonyms | (1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene, (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene, (1E,4E,8E)-alpha-humulene, (1E,4E,8E)-humula-1(11),4,8-triene, (E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene, &alpha, -humulen, &alpha, -humulene, &alpha, -humulene (&alpha, -caryophyllene), &alpha, -humulenen, 1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-, 1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-, 2,6,6,9-Tetramethyl-(1e,4e,8e)-1,4,8-cycloundecatriene, 2,6,6,9-Tetramethyl-(e,e,e)-1,4,8-cycloundecatriene, 2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene, 2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene (E,E,E)-, 2,6,6,9-tetramethyl-cycloundeca-1,4,8-triene, 3,7,10-Humulatriene, a-Caryophyllene (obsol.), a-Humulene, alpha -Humulen, alpha -Humulene, alpha -Humulene (alpha -caryophyllene), alpha -Humulenen, Alpha-caryophyllene, alpha-Humulene, Cycloundeca-1,4,8-triene,2,6,6,9-tetramethyl-, Humulene, (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene, (1E,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-triene, (1E,4E,8E)-alpha-Humulene, (1E,4E,8E)-Humula-1(11),4,8-triene, (e,e,e)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene, 2,6,6,9-Tetramethyl-(1E,4E,8E)-1,4,8-cycloundecatriene, 2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene, alpha-Caryophyllene, Α-humulene, a-humulene, alpha-humulene*, α –humulene, α-humulene d, α-humulenea |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=CC |
| Compound Name | 2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene |
| Kingdom | Organic compounds |
| 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 | 3.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9735134 |
| Inchi | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10- |
| Smiles | C/C/1=C/CC(/C=C\C/C(=C\CC1)/C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Ambrosia Dumosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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