1,4-Cyclooctadiene
PubChem CID: 5367363
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| Compound Synonyms | 1,4-Cyclooctadiene, Cycloocta-1,4-diene, 1,4-Cyclooctadiene, (Z,Z)-, 1073-07-0, 16327-22-3, (1Z,4Z)-cycloocta-1,4-diene, 1,4-CYCLOOCTADIENE,(Z,Z)-, cis,cis-1,4-Cyclooctadiene, 1,4-Cyclooctadiene. |
|---|---|
| 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 | C1CCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCC=CCC=CC8 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCCCC1 |
| Classyfire Subclass | Olefins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z,4Z)-cycloocta-1,4-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12 |
| Scaffold Graph Node Bond Level | C1=CCCCC=CC1 |
| Inchi Key | DNZZPKYSGRTNGK-PQZOIKATSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4-cyclooctadiene |
| Esol Class | Soluble |
| Functional Groups | C/C=CC |
| Compound Name | 1,4-Cyclooctadiene |
| Exact Mass | 108.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 108.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,5,7H,3-4,6,8H2/b2-1-,7-5- |
| Smiles | C1C/C=C\C/C=C\C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698816