Oct-2-ene
PubChem CID: 8126
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| Compound Synonyms | oct-2-ene, 2-OCTENE, 111-67-1, 2-Octene, cis + trans, DTXSID0059407, 2-Octylene, octa-2-ene, oct-6-ene, 2-Octene (cis- and trans- mixture), DB-056059, DB-240403, NS00020052, O0042, 203-894-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCC=CC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | 2-octene is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 2-octene can be found in mango, which makes 2-octene a potential biomarker for the consumption of this food product. 2-octene can be found primarily in feces and saliva. The simplest isomer is 1-octene, an alpha-olefin used primarily as a co-monomer in production of polyethylene via the solution polymerization process. Several useful structural isomers of the octenes are obtained by dimerization of isobutene and 1-butene. These branched alkenes are used to alkylate phenols to give precursors to detergents . |
| Classyfire Subclass | Unsaturated aliphatic hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.1 |
| Database Name | fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | oct-2-ene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16 |
| Inchi Key | ILPBINAXDRFYPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | liquid |
| Synonyms | (2E)-2-Octene, (E)-2-Octene, 2-Octene, (E)-, 2-Octene(c,t), 2-Octene(mixed cis, trans isomers), Oct-2-ene, Octene, OCTENE-2, trans-2-Octene, trans-Oct-2-ene, 2-octene |
| Esol Class | Soluble |
| Functional Groups | CC=CC |
| Compound Name | Oct-2-ene |
| Exact Mass | 112.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 112.21 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3 |
| Smiles | CCCCCC=CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813241