2,4,6-Nonatrienal, (2E,4E,6E)-
PubChem CID: 15755823
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| Compound Synonyms | 57018-53-8, 2,4,6-Nonatrienal, (2E,4E,6E)-, (2e,4e,6e)-2,4,6-nonatrienal, (2E,4E,6E)-Nona-2,4,6-trienal, (E,E,E)-nona-2,4,6-trienal, 2,4,6-Nonatrienal, 2E,4E,6E-Nonatrienal, 2,4,6-Nonatrienal, (E,E,E)-, trans,trans,trans-Nona-2,4,6-trienal, D33QZ5NU93, NONA-2,4,6-TRIENAL, FEMA no. 4187, (2E,4E,6E)-, (e,e,e)-2,4,6-nonatrienal, (2E,4E,6E)-2,4,6-Nonatrienal (>90%), UNII-D33QZ5NU93, Nonadienalen, 2,4,6-Nonatrienal, (2E,4E,6Z)-, starbld0003289, SCHEMBL811428, SCHEMBL811430, CHEBI:137709, CHEBI:194196, LMFA06000136, 2,4,6-Nonatrienal,(2E,4E,6E)-, Q27276031 |
|---|---|
| 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 | CC/C=C/C=C/C=C/C=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E)-nona-2,4,6-trienal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Inchi Key | XHDSWFFUGPJMMN-ARQDATDDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e,e,e)-2,4,6-nonatrienal, 2,4,6-nonatrienal |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C=C/C=C/C=O |
| Compound Name | 2,4,6-Nonatrienal, (2E,4E,6E)- |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+ |
| Smiles | CC/C=C/C=C/C=C/C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245