(E,E,E)-2,4,6-Octatriene
PubChem CID: 5368766
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| Compound Synonyms | (E,E,E)-2,4,6-Octatriene, (2E,4E,6E)-octa-2,4,6-triene, s2,4,6-Octatriene, (E,E,E)-, 15192-80-0, 2,4,6-Octatriene, 2,4,6-Octatriene, (E,E,E)-, (E,E,E)-CH3CH=CHCH=CHCH=CHCH3, (2E,4E,6E)-2,4,6-Octatriene #, (2E,4E,6E)-2,4,6-Octatriene, (2E,4E,6Z)-2,4,6-Octatriene, 19703-43-6, DTXSID601037030 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Trans-allo-ocimene is a member of the class of compounds known as alkatrienes. Alkatrienes are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. Trans-allo-ocimene can be found in common sage, sweet basil, and tarragon, which makes trans-allo-ocimene a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E)-octa-2,4,6-triene |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Xlogp | 3.4 |
| Superclass | Hydrocarbons |
| Subclass | Olefins |
| Molecular Formula | C8H12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGMDPTNRMYIZTM-NKYSMPERSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.633 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.736 |
| Synonyms | Trans-alloocimene |
| Compound Name | (E,E,E)-2,4,6-Octatriene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 108.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 108.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.5459407999999994 |
| Inchi | InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+ |
| Smiles | C/C=C/C=C/C=C/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Alkatrienes |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients