1,3-Cyclohexadiene
PubChem CID: 11605
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| Compound Synonyms | 1,3-CYCLOHEXADIENE, Cyclohexa-1,3-diene, 592-57-4, CYCLOHEXADIENE, 1,2-dihydrobenzene, Cyclohexadiene-1,3, UNII-JV5W0EG5BP, JV5W0EG5BP, EINECS 209-764-1, MFCD00001532, BENZENE, DIHYDRO-, 29797-09-9, CHEBI:37610, DTXSID30862259, Dihydro-benzene, Cyclohexa-1,3-diene, 1165952-91-9, cyclohexa-1, 1,3 cyclohexadiene, 2,4-cyclohexadiene, EINECS 249-853-2, 1,-3-cyclohexadiene, 1,3-cyclo hexadiene, 1,3-cyclohexanediene, UNII-7Y6A5B2T62, DTXCID00811052, 7Y6A5B2T62, STR07880, STL281378, AKOS009119921, 1,3-Cyclohexadiene (Stabilized with BHT), NS00042655, EN300-27318, F17012, A832226, Q387320, 1,3-Cyclohexadiene, contains 0.05% BHT as inhibitor, 97% |
|---|---|
| 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 | CCC=CC=C6 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Olefins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexa-1,3-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Inchi Key | MGNZXYYWBUKAII-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,3-cyclohexadiene |
| Esol Class | Very soluble |
| Functional Groups | C1=CCCC=C1 |
| Compound Name | 1,3-Cyclohexadiene |
| 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 |
| Inchi | InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2 |
| Smiles | C1CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840