Succinaldehyde
PubChem CID: 12524
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| Compound Synonyms | SUCCINALDEHYDE, Butanedial, 638-37-9, Succinic aldehyde, Succindialdehyde, 1,4-Butanedione, 1,4-Butanedial, Succinic dialdehyde, NDGA derivative, EINECS 211-333-8, NSC 11057, NSC-11057, .beta.-Formylpropionaldehyde, DTXSID3021514, UNII-0503177591, beta-Formylpropionaldehyde, diacetal, 1,4-butane dialdehyde, DTXCID001514, CHEBI:80762, BCP20105, NSC11057, SUCCINALDEHYDE (40% IN H2O), DB-008691, NS00006323, EN300-85898, E75948, Q4864618, 211-333-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | O=CCCC=O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 41.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butanedial |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O2 |
| Inchi Key | PCSMJKASWLYICJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | di acetal |
| Esol Class | Highly soluble |
| Functional Groups | CC=O |
| Compound Name | Succinaldehyde |
| Exact Mass | 86.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 86.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 |
| Smiles | C(CC=O)C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1495108