2-Ethyl-2-methylbutanoate
PubChem CID: 21434475
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C7H13O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHJPKLWGGMAUAN-UHFFFAOYSA-M |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.463 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.168 |
| Compound Name | 2-Ethyl-2-methylbutanoate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5156098 |
| Inchi | InChI=1S/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1 |
| Smiles | CCC(C)(CC)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