Ethyl Pyruvate-3,3,3-d3
PubChem CID: 12247697
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| Compound Synonyms | 66966-38-9, Ethyl Pyruvate-3,3,3-d3, Ethyl pyruvate-d3, Ethyl 3,3,3-trideuterio-2-oxopropanoate, ETHYL PYRUVATE (3,3,3-D3), Propanoic-3,3,3-d3 acid, 2-oxo-, ethyl ester (9CI), 2-Oxopropanoic-3,3,3-D3 acid ethyl ester, Pyruvic-3,3,3-d3 acid ethyl ester, Ethyl pyruvate-3,3,3-d3, Ethyl pyruvate-d3, ethyl 2-oxo(?H?)propanoate, Ethyl pyruvate(3,3,3-d3), HY-Y1362S, ethyl 3,3,3-trideuterio-2-oxo-propanoate, DB-319544, CS-0608546, D99744 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 106.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3,3,3-trideuterio-2-oxopropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXRCUYVCPSWGCC-BMSJAHLVSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.57 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.314 |
| Compound Name | Ethyl Pyruvate-3,3,3-d3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 119.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 119.066 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 119.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5414326930707998 |
| Inchi | InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2D3 |
| Smiles | [2H]C([2H])([2H])C(=O)C(=O)OCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients