3,6-Dihydrochamazulene
PubChem CID: 71349359
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| Compound Synonyms | 5-Ethyl-3,8-dimethyl-1,6-dihydroazulene, 3,6-Dihydrochamazulene, Azulene, 7-ethyl-3,6-dihydro-1,4-dimethyl-, DTXSID70775218, 18454-88-1, DTXCID80725961 |
|---|---|
| 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=CC=CC=CC7))C))CC=C5C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethyl-3,8-dimethyl-1,6-dihydroazulene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H18 |
| Scaffold Graph Node Bond Level | C1=CC2=C(C=CC1)CC=C2 |
| Inchi Key | NVMJWYJTLVURAS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,6-dihydrochamazulene |
| Esol Class | Soluble |
| Functional Groups | CC1=CC2=C(CC=C2C)C(C)=CC1 |
| Compound Name | 3,6-Dihydrochamazulene |
| 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 |
| 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/h5-6,9H,4,7-8H2,1-3H3 |
| Smiles | CCC1=CC2=C(CC=C2C)C(=CC1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279