1,4-Cyclohexadiene
PubChem CID: 12343
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| Compound Synonyms | 1,4-CYCLOHEXADIENE, 628-41-1, Cyclohexa-1,4-diene, 1,4-Dihydrobenzene, 1,4-Cyclohexanediene, EINECS 211-043-1, UNII-0F8Z5909QZ, 0F8Z5909QZ, DTXSID0060854, CHEBI:37611, MFCD00001535, 1,4-Cyclohexadiene, 97%, 1,4 cyclohexadiene, DTXCID6043547, AKOS015902349, BP-31161, 1,4-Cyclohexadiene (stabilized with BHT), NS00035192, 1,4-Cyclohexadiene, purum, >=97.0% (GC), D89254, EN300-112479, Q161523, 1,4-Cyclohexadiene ~0.1% hydroquinone as stabilizer |
|---|---|
| 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 |
| Deep Smiles | C=CCC=CC6 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Olefins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexa-1,4-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8 |
| Scaffold Graph Node Bond Level | C1=CCC=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVJHQYIOXKWHFD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.516 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.162 |
| Synonyms | 1-4-cyclohexadiene |
| Esol Class | Very soluble |
| Functional Groups | CC=CC |
| Compound Name | 1,4-Cyclohexadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 80.0626 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 80.0626 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 80.13 |
| 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 |
| Esol | -1.785806 |
| Inchi | InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 |
| Smiles | C1C=CCC=C1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960268