4-Oxopentanoate
PubChem CID: 5177120
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-oxopentanoate, levulinate, 4-oxovalerate, laevulinate, levulate, 4-ketovalerate, gamma-ketovalerate, 3-acetylpropionate, beta-acetylpropionate, NCGC00166102-01, CHEBI:39150, JOOXCMJARBKPKM-UHFFFAOYSA-M, DTXSID101304909, Pentanoic acid, 4-oxo-, ion(1-), 10402-70-7, Q27118159 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-oxopentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C5H7O3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOOXCMJARBKPKM-UHFFFAOYSA-M |
| Fcsp3 | 0.6 |
| Logs | 0.052 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.993 |
| Compound Name | 4-Oxopentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 115.04 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 115.04 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 115.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8722695999999999 |
| Inchi | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 |
| Smiles | CC(=O)CCC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Lanceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients