2-Methylhexanoate
PubChem CID: 22173957
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1762645, 2-methylhexanoate, BDBM50340063 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.4 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylhexanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C7H13O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVKMFSAVYPAZTQ-UHFFFAOYSA-M |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.605 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.857 |
| Compound Name | 2-Methylhexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.092 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 129.092 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 129.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5630097999999997 |
| Inchi | InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1 |
| Smiles | CCCCC(C)C(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients