2,6-Octadienal, (2E,6E)-
PubChem CID: 6365761
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| Compound Synonyms | (2E,6E)-2,6-Octadienal, 56767-18-1, (2E,6E)-octa-2,6-dienal, 2,6-Octadienal, (2E,6E)-, FEMA No. 3466, 2,6-trans,trans-Octadienal, (e,e)-2,6-octadienal, 2-trans-6-trans-octadienal, 2E,6E-Octadienal, 2,6-Octadienal, (E,E)-, 2,6-Octadienal, trans,trans-, EINECS 260-372-7, 738653D6CR, DTXSID70886151, 2,6-OCTADIEN-1-AL, (E,E)-, 2-TRANS-6-TRANS-OCTADIENAL [FHFI], 2,6-Octadienal, UNII-738653D6CR, trans,trans-2,6-Octadienal, SCHEMBL245164, FEMA 3466, DTXCID00910019, CBXNRMOWVZUZQA-BLWKUPHCSA-N, CHEBI:195668, LMFA06000131, DB-246830, NS00055278, Q27266155, 260-372-7 |
|---|---|
| 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 | C/C=C/CC/C=C/C=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient. Component of storage odour development in hydrogenated soybean oil. (E,E)-2,6-Octadienal is found in fats and oils. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E)-octa-2,6-dienal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Inchi Key | CBXNRMOWVZUZQA-BLWKUPHCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (2E,6E)-2,6-Octadienal, 2,6-Octadienal, (2E,6E)-, 2,6-Octadienal, (E,E)-, 2,6-Octadienal, trans,trans-, 2,6-trans,trans-Octadienal, FEMA 3466, trans,trans-2,6-Octadienal, 2,6-octadienal |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, C/C=C/C=O |
| Compound Name | 2,6-Octadienal, (2E,6E)- |
| 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/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+ |
| Smiles | C/C=C/CC/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 Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975