1,4-Cyclohexadiene, 3-ethenyl-1,2-dimethyl-
PubChem CID: 576908
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| Compound Synonyms | 1,4-Cyclohexadiene, 3-ethenyl-1,2-dimethyl-, 62338-57-2, 1,2-Dimethyl-3-vinyl-1,4-cyclohexadiene, 3-Ethenyl-1,2-dimethyl-1,4-cyclohexadiene, XTEXHRDVSFQWLP-UHFFFAOYSA-N, DB-315359, 1,2-Dimethyl-3-vinyl-1,4-cyclohexadiene # |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | C=CCC=CCC=C6C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-1,2-dimethylcyclohexa-1,4-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | C1=CCC=CC1 |
| Inchi Key | XTEXHRDVSFQWLP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-ethenyl-1,2-dimethyl-1,4-cyclohexadiene |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=C(C)C, CC=CC |
| Compound Name | 1,4-Cyclohexadiene, 3-ethenyl-1,2-dimethyl- |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h4-5,7,10H,1,6H2,2-3H3 |
| Smiles | CC1=C(C(C=CC1)C=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563