(E,E)-1,8,8-Trimethyl-5-methylene-1,6-cycloundecadiene
PubChem CID: 5846461
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| Compound Synonyms | (E,E)-1,8,8-Trimethyl-5-methylene-1,6-cycloundecadiene, 26259-79-0, gamma-Humulene, (1Z,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene, 1,6-Cycloundecadiene, 1,8,8-trimethyl-5-methylene-, (E,E)-, 1,6-Cycloundecadiene, 1,8,8-trimethyl-5-methylene-, (1E,6E)-, FNXUOGPQAOCFKU-NDFWULPDSA-N, AKOS016015977, 1,8,8-trimethyl-5-methylene-1 ,6-cycloundecadiene, 1,6-Cycloundecadiene,1,8,8-trimethyl-5-methylene-,(1E,6E)- |
|---|---|
| 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 | CC1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C=CCC/C=C/C)CCCC/C=C%11))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1C=CCCCCC=CCC1 |
| Inchi Key | FNXUOGPQAOCFKU-NDFWULPDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | gamma-humulene, γ-humulene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, C=C(C)/C=CC |
| Compound Name | (E,E)-1,8,8-Trimethyl-5-methylene-1,6-cycloundecadiene |
| 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 |
| Inchi | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7- |
| Smiles | C/C/1=C/CCC(=C)/C=C\C(CCC1)(C)C |
| 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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1298475 - 2. Outgoing r'ship
FOUND_INto/from Senecio Nudicaulis (Plant) Rel Props:Reference:ISBN:9788185042145