2,4-Pentadienal
PubChem CID: 5986428
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| Compound Synonyms | 2,4-PENTADIENAL, (2E)-penta-2,4-dienal, 2,4-Pentadienal [FHFI], 2,4-Pentadienal, (2E)-, trans-2,4-pentadienal, 2,4-Pentadien-1-al, (E)-2,4-pentadienal, UNII-XVX50AC1J0, XVX50AC1J0, 2,4-Pentadienal, (E)-, 764-40-9, FEMA No. 3217, 20432-40-0, (E)-Penta-2,4-dienal, (2Z)-penta-2,4-dienal, NSC 65074, (2E)-2,4-Pentadienal, DTXSID4061092, DTXCID0047878, Q27294021 |
|---|---|
| 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=C/C=O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-penta-2,4-dienal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O |
| Inchi Key | PPXGQLMPUIVFRE-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2, 4- pentadienal, 2,4-pentadienal |
| Esol Class | Very soluble |
| Functional Groups | C=C/C=C/C=O |
| Compound Name | 2,4-Pentadienal |
| Exact Mass | 82.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 82.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 82.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ |
| Smiles | C=C/C=C/C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831568