Dimyrcene I-a
PubChem CID: 91749730
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| Compound Synonyms | Dimyrcene I-a, ILNRJDGFLRCSOE-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Lobane diterpenoids |
| Deep Smiles | C=CCCCC=CC)C)))))CCCCC6))CCC=CC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-1,4-bis(4-methylpent-3-enyl)cyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | ILNRJDGFLRCSOE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | dimyrcene i-a |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CC=C(C)C |
| Compound Name | Dimyrcene I-a |
| Exact Mass | 274.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.266 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 274.5 |
| 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/C20H34/c1-6-20(14-8-10-18(4)5)15-12-19(13-16-20)11-7-9-17(2)3/h6,9-10,19H,1,7-8,11-16H2,2-5H3 |
| Smiles | CC(=CCCC1CCC(CC1)(CCC=C(C)C)C=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060406