Pregeijerene
PubChem CID: 21160126
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| Compound Synonyms | Pregeijerene, 1,7-Dimethyl-1,3,7-cyclodecatriene, (1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene, 20082-17-1, 1,3,7-Cyclodecatriene, 1,7-dimethyl-, (Z,E,E,)-, YM3LGL8GB8, CHEBI:191546, 1,5-dimethylcyclodeca-1,5,7-triene, 1,3,7-Cyclodecatriene, 1,7-dimethyl-, 1,7-DIMETHYLCYCLODECA-1,3,7-TRIENE, (1E,3Z,7E)-1,7-Dimethyl-1,3,7-cyclodecatriene, 1,3,7-Cyclodecatriene, 1,7-dimethyl-, (1E,3Z,7E)- |
|---|---|
| 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 | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/CC/C=CC=C/CC%10)))))/C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Constituent of Ruta graveolens (rue) and Rubus rosifolius (Mauritius raspberry). Pregeijerene is found in herbs and spices, fruits, and anise. |
| Scaffold Graph Node Level | C1CCCCCCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.4 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H18 |
| Scaffold Graph Node Bond Level | C1=CCCC=CCCC=C1 |
| Inchi Key | ACTKFDMFHYIKRY-MBDGBGPPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,7-Dimethyl-1,3,7-cyclodecatriene, Pregeijerene, geijerene, pre, pregeijerene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=CC=C(/C)C |
| Compound Name | Pregeijerene |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10- |
| Smiles | C/C/1=C/CC/C(=C\C=C/CC1)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
| Np Classifier Superclass | Sesquiterpenoids |
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