2,4-Octadienal, (E,Z)-
PubChem CID: 5352875
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| Compound Synonyms | 2E,4Z-Octadienal, 2,4-Octadienal, (E,Z)-, (2E,4Z)-2,4-Octadienal, 33819-10-2, trans-2,cis-4-Octadienal, JYH5H5F54D, 2,4-Octadienal, (2E,4Z)-, (2E,4Z)-octa-2,4-dienal, (E,Z)-2,4-octadienal, UNII-JYH5H5F54D, SCHEMBL1172622, CHEBI:195672, DVVATNQISMINCX-SCFJQAPRSA-N, LMFA06000132 |
|---|---|
| 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 | Fatty aldehydes |
| Deep Smiles | CCC/C=CC=CC=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4Z)-octa-2,4-dienal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Inchi Key | DVVATNQISMINCX-SCFJQAPRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e,z)-2,4-octadienal |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC=CC=O |
| Compound Name | 2,4-Octadienal, (E,Z)- |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4-,7-6+ |
| Smiles | CCC/C=C\C=C\C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 2. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o