3-Ethoxybutan-2-one
PubChem CID: 13609260
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| Compound Synonyms | 3-ethoxybutan-2-one, 3-Ethoxy-2-butanone, 1679-38-5, 2-Butanone, 3-ethoxy- (7CI,8CI,9CI), 2-Butanone, 3-ethoxy-, Azetylather, SCHEMBL859766, CHEBI:87526, DTXSID10544925, UKIKCLGEESVZAE-UHFFFAOYSA-N, AKOS009990910, DB-281238, EN300-1261598, Q27159699 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | UKIKCLGEESVZAE-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 8.0 |
| Compound Name | 3-Ethoxybutan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethoxybutan-2-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.740192 |
| Inchi | InChI=1S/C6H12O2/c1-4-8-6(3)5(2)7/h6H,4H2,1-3H3 |
| Smiles | CCOC(C)C(=O)C |
| Xlogp | 0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C6H12O2 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients