Pentanoate
PubChem CID: 114781
Connections displayed (default: 10).
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| Compound Synonyms | Pentanoate, Pentanoic acid, ion(1-), 10023-74-2, Valerates, NCGC00181035-01, valerate anion, n-Propylacetate, BDBM36182, CHEBI:31011, DTXSID10143038, NQPDZGIKBAWPEJ-UHFFFAOYSA-M, CH3-[CH2]3-COO(-), STL231657, Q27104189 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C5H9O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQPDZGIKBAWPEJ-UHFFFAOYSA-M |
| Fcsp3 | 0.8 |
| Logs | -0.623 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.978 |
| Compound Name | Pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 101.06 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 101.06 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 101.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.906975 |
| Inchi | InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 |
| Smiles | CCCCC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients