7-Ethyl-3,6-dihydro-1,4-dimethylazulene
PubChem CID: 131751995
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| Compound Synonyms | CHEBI:176712, 5-Ethyl-3,8-dimethyl-1,7-dihydroazulene, 7-Ethyl-3,6-dihydro-1,4-dimethylazulene |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCC=CCC=CC=C7)C=CC5))C))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Minor constituent of Artemisia absinthium (wormwood). 7-Ethyl-3,6-dihydro-1,4-dimethylazulene is found in alcoholic beverages and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethyl-3,8-dimethyl-1,7-dihydroazulene |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.7 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H18 |
| Scaffold Graph Node Bond Level | C1=CCC=C2CC=CC2=C1 |
| Inchi Key | IYOUDNRQMJGGQI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,6-Dihydrochamazulene, 7-Ethyl-3,6-dihydro-1,4-dimethylazulene, 7-ethyl-3,6-dihydro- 1,4-dimethylazulene, 7-ethyl-5,6-dihydro-1,4-dimethylazulene |
| Esol Class | Soluble |
| Functional Groups | CC1=CCC(C)=C2CC=C(C)C2=C1 |
| Compound Name | 7-Ethyl-3,6-dihydro-1,4-dimethylazulene |
| Kingdom | Organic compounds |
| Exact Mass | 186.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 186.29 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-7,9H,4-5,8H2,1-3H3 |
| Smiles | CCC1=CCC(=C2CC=C(C2=C1)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698918 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698918