3-Oxobutan-1-olate
PubChem CID: 53630514
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxobutan-1-olate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C4H6O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOUQQULCJWMVSI-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | 0.852 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.692 |
| Compound Name | 3-Oxobutan-1-olate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 86.09 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.2622420000000001 |
| Inchi | InChI=1S/C4H6O2/c1-4(6)2-3-5/h1-3H2 |
| Smiles | [CH2+]C(=O)CC[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients