1,7-Dimethylcyclodeca-1,4,7-triene
PubChem CID: 5320698
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| Compound Synonyms | (1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene, 1,7-Dimethylcyclodeca-1,4,7-triene, (E,E,E)-1,7-Dimethylcyclodeca-1,4,7-triene, (1E,7E)-1,7-dimethylcyclodeca-1,4,7-triene, 1,4,7-cyclodecatriene, 1,7-dimethyl-, (1E,7E)-, InChI=1/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8 |
|---|---|
| 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 | C1CCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C/C=CC/C=C/C/C=C/CC%10)))/C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCCCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H18 |
| Scaffold Graph Node Bond Level | C1=CCC=CCCC=CC1 |
| Inchi Key | HJFJPKDXNZHKGG-LFVGHESCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pregeijerene b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C/C |
| Compound Name | 1,7-Dimethylcyclodeca-1,4,7-triene |
| Exact Mass | 162.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 162.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8+ |
| Smiles | C/C/1=C\C/C=C/C/C(=C/CC1)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700185