2,4-Dodecadienal, (2E,4E)-
PubChem CID: 5367530
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| Compound Synonyms | 21662-16-8, (E,E)-2,4-dodecadienal, (2E,4E)-Dodeca-2,4-dienal, Trans,trans-2,4-dodecadienal, (2E,4E)-2,4-Dodecadienal, 2,4-Dodecadienal, (E,E)-2,4-Dodecadien-1-al, 2,4-Dodecadienal, (E,E)-, 2,4-Dodecadienal, (2E,4E)-, (trans,trans)-2,4-Dodecadienal, FEMA No. 3670, 2,4-Dodecadien-1-al, 2,4-Dodecadienal, trans,trans-, VO340RJ9LU, DTXSID80885175, EINECS 244-517-1, 2-TRANS-4-TRANS-DODECADIENAL, 2,4-DODECADIEN-1-AL, (E,E)-, 2e,4e-dodecadienal, MFCD00014678, UNII-VO340RJ9LU, SCHEMBL229448, SCHEMBL229806, FEMA 3670, DTXCID80909724, CHEBI:171898, AKOS015902294, AS-76766, NS00076574, 2,4-Dodecadienal, technical, >=90% (GC), EN300-303371, TRANS,TRANS-2,4-DODECADIENAL, (2E,4E)-, Q27291932, TRANS,TRANS-2,4-DODECADIENAL, (2E,4E)-[FHFI], TRANS,TRANS-2,4-DODECADIENAL, (2E,4E)- [FHFI] |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCC/C=C/C=C/C=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient especies for fats and oils. Reported in angelica root, oxidised soybean oil, oxidised milk, potato chips and cured ham. (2E,4E)-2,4-Dodecadienal is found in many foods, some of which are herbs and spices, potato, milk and milk products, and animal foods. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-dodeca-2,4-dienal |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O |
| Inchi Key | QKTZBZWNADPFOL-BNFZFUHLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | (2E,4E)-2,4-Dodecadienal, (2E,4E)-Dodeca-2,4-dienal, (E,E)-2,4-Dodecadien-1-al, (E,E)-2,4-dodecadienal, (trans,trans)-2,4-Dodecadienal, 2,4-Dodecadien-1-al, 2,4-Dodecadienal, 2,4-Dodecadienal, (2E,4E)-, 2,4-Dodecadienal, (E,E)-, 2,4-Dodecadienal, trans,trans-, FEMA 3670, (e,e)-2,4-Dodecadien-1-al, (e,e)-2,4-Dodecadienal, trans,trans-2,4-Dodecadienal, (e,e)-2,4-dodecadienal, 2,4-dodecadienal |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C=O |
| Compound Name | 2,4-Dodecadienal, (2E,4E)- |
| Kingdom | Organic compounds |
| Exact Mass | 180.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.29 |
| 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/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+ |
| Smiles | CCCCCCC/C=C/C=C/C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Rivularis (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.320 - 2. Outgoing r'ship
FOUND_INto/from Betula Utilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1036569 - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1606