Octadiene
PubChem CID: 517653
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| Compound Synonyms | 1,3-Octadiene, Octadiene, 1002-33-1, (3E)-octa-1,3-diene, (E)-1,3-Octadiene, 63597-41-1, 1,3-Octadiene, E, 1,3-Octadiene, trans, UN2309, (3E)-1,3-Octadiene, 39491-65-1, Octadiene [UN2309] [Flammable liquid], (3E)-1,3-Octadiene #, (E)-octa-1,3-diene, CHEBI:89638, DTXSID301020810, DTXSID401025813, AKOS006274075, Octadiene [UN2309] [Flammable liquid], Q27161833 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Constituent of Glycine max (soybean). 1,3-Octadiene is found in pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 70.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-octa-1,3-diene |
| Prediction Hob | 1.0 |
| Class | Olefins |
| Xlogp | 3.6 |
| Superclass | Hydrocarbons |
| Subclass | Acyclic olefins |
| Molecular Formula | C8H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTYUSOHYEPOHLV-FNORWQNLSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.701 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.818 |
| Synonyms | (3E)-1,3-Octadiene, (E)-1,3-Octadiene, 1,3-Octadiene, E, 1,3-Octadiene, trans, Octadiene, Octadiene [UN2309] [Flammable liquid] |
| Substituent Name | Alkadiene, Aliphatic acyclic compound |
| Compound Name | Octadiene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 110.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5209399999999995 |
| Inchi | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+ |
| Smiles | CCCC/C=C/C=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients