2,4-Nonadienal
PubChem CID: 6428555
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| Compound Synonyms | (2Z,4E)-nona-2,4-dienal, 2,4-NONADIENAL, CHEBI:89743, (Z, E)-2,4-nonadien-1-al, 2,4-Nonadien-1-al, Nona-2,4-dien-1-al, (z,e)-2,4-nonadienal, CHEMBL3185994, DTXCID9027104, SCHEMBL17627772, FEMA 3212, ZHHYXNZJDGDGPJ-MDAAKZFYSA-N, 6750-03-4, Tox21_301826, NCGC00255406-01, CAS-557-48-2, Q27161933 |
|---|---|
| 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 | CCCC/C=C/C=CC=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | (2E,4E)-2,4-Nonadienal is a flavouring and fragrance ingredient. It is found in american cranberry, raw asparagus, peas, wheat bread, Russian cheeses, caviar, raw fatty fish, roast beef, boiled mutton, cooked chicken, roasted filberts, roasted peanuts, soybean, mushrooms and tomatoes. It may also be formed by lipid oxidation in foods such as skimmed milk and edible fats and oils. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, P04792 |
| Iupac Name | (2Z,4E)-nona-2,4-dienal |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Inchi Key | ZHHYXNZJDGDGPJ-MDAAKZFYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (2E,4E)-Nonadienal, (E,E )-2,4-Nonadienal, (E,E)-2,4-Nonadien-1 -al, (E,E)-2,4-Nonadienal, (E,E)-Nona-2,4-dienal, 2,4-(E,E)-Nonadienal, 2,4-trans,trans-Nonadienal, Nona-trans-2,trans-4-dienal, trans, trans-2,4-Nonadienal, trans,trans-2,4-Nonadien-1-al, trans,trans-2,4-Nonadienal, trans,trans-Nona-2,4-dienal, 2,4-Nonadien-1-al, FEMA 3212, Nona-2,4-dien-1-al, Nona-2,4-dienal, 2,6-nonadien-1-al |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=CC=O |
| Compound Name | 2,4-Nonadienal |
| Kingdom | Organic compounds |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| 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/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7- |
| Smiles | CCCC/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 Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279