4-Methylpentanoate
PubChem CID: 4275592
Connections displayed (default: 10).
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| Compound Synonyms | 4-methylpentanoate, ISOBUTYLACETATE, Isocaproate, Isohexanoate, Isohexoate, 4-Methylvalerate, 4-methyl-Valerate, 4-methyl-pentanoate, 4-methyl-n-valerate, 4,4-Dimethylbutanoate, Sodium 4-Methylvalerate, CHEMBL1762644, CHEBI:74904, BDBM50340062, AKOS024437500, A802160, A834827, Q27145004 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 71.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C6H11O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGKJLKRYENPLQH-UHFFFAOYSA-M |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.123 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.27 |
| Compound Name | 4-Methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 115.076 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 115.076 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 115.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1514424 |
| Inchi | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 |
| Smiles | CC(C)CCC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients