2-Acetoxypropanal
PubChem CID: 90728
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| Compound Synonyms | 2-acetoxypropanal, 1-oxopropan-2-yl acetate, 22094-23-1, 1-Formylethyl acetate, alpha-acetoxypropionaldehyde, 2-acetoxypropionaldehyde, Propanal, 2-(acetyloxy)-, SCHEMBL527578, CHEBI:87544, DTXSID50944728, EINECS 244-775-5, NS00049819, Q27159716 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.8 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-oxopropan-2-yl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXPPNKAYSGWCQG-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-Acetoxypropanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3934191999999998 |
| Inchi | InChI=1S/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3 |
| Smiles | CC(C=O)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients