1,3-Cyclooctadiene
PubChem CID: 299882
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| Compound Synonyms | 1,3-CYCLOOCTADIENE, 1700-10-3, Cyclooctadiene, (1Z,3Z)-cycloocta-1,3-diene, cis,cis-1,3-Cyclooctadiene, 29965-97-7, Cyclooctadienes, 3806-59-5, (1Z,3E)-cycloocta-1,3-diene, UN2520, MFCD00001751, Cyclooctadienes [UN2520] [Flammable liquid], EINECS 216-929-1, NSC 72422, NSC 105773, AI3-26696, 1.3-CYCLOOCTADIENE, DTXSID30865523, RRKODOZNUZCUBN-PBIXIIOPSA-N, 1,3-cyclooctadiene, (1Z,3Z)-, cis,cis-1,3-Cyclooctadiene, 98%, NSC72422, NSC-72422, NSC105773, AKOS025295254, NSC-105773, AS-75607, 1,3-Cyclooctadiene, technical, >=95% (GC), D89259, EN300-179757, EN300-6489763, 1,3-CYCLOOCTADIENE (STABILIZED WITH TBC), Q56683052, InChI=1/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2 |
|---|---|
| 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 |
| Deep Smiles | CCCC=CC=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 | 84.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z,3Z)-cycloocta-1,3-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12 |
| Scaffold Graph Node Bond Level | C1=CCCCCC=C1 |
| Inchi Key | RRKODOZNUZCUBN-CCAGOZQPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,3-cyclooctadiene |
| Esol Class | Soluble |
| Functional Groups | C/C=CC=C/C |
| Compound Name | 1,3-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/h1-4H,5-8H2/b3-1-,4-2- |
| Smiles | C1C/C=C\C=C/CC1 |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.22034/ijps.2018.88539.1447