Isobutyrate
PubChem CID: 165337
Connections displayed (default: 10).
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| Compound Synonyms | 2-Methylpropanoate, Isobutyrate, 5711-69-3, Propanoic acid, 2-methyl-, ion(1-), 2-Methylpropionate, i-butyrate, iso-Butyrate, CHEMBL1762641, Isobutyrat, isobutric acid, iPrCO2 anion, isobutyric acid anion, CHEBI:48944, KQNPFQTWMSNSAP-UHFFFAOYSA-M, DTXSID201295917, BDBM50340058, STL483478, Q27104639 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 51.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C4H7O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQNPFQTWMSNSAP-UHFFFAOYSA-M |
| Fcsp3 | 0.75 |
| Logs | 0.527 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.657 |
| Compound Name | Isobutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 87.0446 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 87.0446 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 87.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5929076 |
| Inchi | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1 |
| Smiles | CC(C)C(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients