Butanoic acid, 2-(diethoxyphosphinyl)-3-oxo-, ethyl ester
PubChem CID: 3032451
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| Compound Synonyms | 3730-54-9, Butanoic acid, 2-(diethoxyphosphinyl)-3-oxo-, ethyl ester, ethyl 2-diethoxyphosphoryl-3-oxobutanoate, Shell SD-2580, SD 2580, Ethyl 2-diethoxyphosphinoylacetoacetate, ENT 25,623, BRN 1794571, AI3-25623, Ethyl-2-(diethoxyphosphinyl)-3-oxobutanoate, Acetoacetic acid, 2-phosphono-, triethyl ester, BUTANOIC ACID, 2-((DIETHOXYPHOSPHINYL)OXY)-3-OXO-, ETHYL ESTER, 4-04-00-03657 (Beilstein Handbook Reference), DTXSID60958432, DB-220550, ETHYL 2-(DIETHOXYPHOSPHORYL)-3-OXOBUTANOATE |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-diethoxyphosphoryl-3-oxobutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C10H19O6P |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKJASEJKPLYLRF-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.786 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.005 |
| Compound Name | Butanoic acid, 2-(diethoxyphosphinyl)-3-oxo-, ethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.092 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 266.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1801259999999991 |
| Inchi | InChI=1S/C10H19O6P/c1-5-14-10(12)9(8(4)11)17(13,15-6-2)16-7-3/h9H,5-7H2,1-4H3 |
| Smiles | CCOC(=O)C(C(=O)C)P(=O)(OCC)OCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients