Hexanoate
PubChem CID: 4398339
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| Compound Synonyms | Hexanoate, caproate, butylacetate, hexoate, n-hexanoate, Hexanoate anion, 151-33-7, Hexanoic acid, ion(1-), capronate, hexylate, pentylformate, n-caproate, n-hexoate, n-hexylate, 1-hexanoate, 1-pentanecarboxylate, Bi(OHex)3, a hexonic acid, pentanecarboxylate, 1-pentacarboxylate, nPnCO2 anion, Hexanoate (n-C6:0), BDBM36174, CHEBI:17120, CH3-[CH2]4-COO(-), STL483825, AKOS015907975, A807936, Q27102218 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCC=O)[O-] |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 63.4 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11O2- |
| Inchi Key | FUZZWVXGSFPDMH-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | caproate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | Hexanoate |
| Exact Mass | 115.076 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 115.076 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 115.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 |
| Smiles | CCCCCC(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Epilobium Angustifolium (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Epilobium Parviflorum (Plant) Rel Props:Reference:ISBN:9788185042138