(3E,5Z)-octa-3,5-dien-2-one
PubChem CID: 6427789
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| Compound Synonyms | (3E,5Z)-octa-3,5-dien-2-one, trans, cis-3,5-Octadien-2-one, 3,5-Octadien-2-one, (E,Z)-, 4173-41-5, (E,Z)-3,5-octadien-2-one, SCHEMBL23930790, (E, Z)-3,5-octadien-2-one, LWRKMRFJEUFXIB-SCFJQAPRSA-N, Octa-trans-3-cis-5-dien-2-one, (E)-3,(Z)-5-octadien-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC/C=CC=CC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Octa-trans-3-cis-5-dien-2-one, also known as (e,z)-3,5-octadien-2-one, is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Octa-trans-3-cis-5-dien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Octa-trans-3-cis-5-dien-2-one can be found in tea, which makes octa-trans-3-cis-5-dien-2-one a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,5Z)-octa-3,5-dien-2-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Inchi Key | LWRKMRFJEUFXIB-SCFJQAPRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (e,Z)-3,5-Octadien-2-one, (e,z)-octa-3,5-dien-2-one |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC=CC(C)=O |
| Compound Name | (3E,5Z)-octa-3,5-dien-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4-,7-6+ |
| Smiles | CC/C=C\C=C\C(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958