Acetic propanoic anhydride
PubChem CID: 12956798
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| Compound Synonyms | Acetic propionic anhydride, 13080-96-1, acetyl propanoate, acetic propanoic anhydride, acetyl propionate, Propanoic acid, anhydride with acetic acid, DTXSID50513918, Propanoic acid, anhydride with acetic acid, Propionic acid, anhydride with AcOH (6CI,7CI), Propionic acid, anhydride with acetic acid (8CI), Acetic acid, anhydride with propionic acid (8CI), Acetic propionic anhydride, Acetyl propionate, Aceticpropionicanhydride, SCHEMBL35072, DTXCID60464725, AKOS016003138, AS-30838, DB-253701 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCC=O)OC=O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | acetyl propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O3 |
| Inchi Key | KLUDQUOLAFVLOL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | acetyl propionate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC(C)=O |
| Compound Name | Acetic propanoic anhydride |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| 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/C5H8O3/c1-3-5(7)8-4(2)6/h3H2,1-2H3 |
| Smiles | CCC(=O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245