Ethyl 4-oxobutanoate
PubChem CID: 82395
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| Compound Synonyms | ethyl 4-oxobutanoate, 10138-10-0, ethyl 4-oxobutyrate, Butanoic acid, 4-oxo-, ethyl ester, ethyl 3-formylpropionate, Succinaldehydic acid, ethyl ester, 3-ethoxycarbonylpropionaldehyde, beta-Formyl propionic acid, ethyl ester, BRN 1756021, 4-oxo-butyric acid ethyl ester, UNII-0592D2Y8Z0, AI3-52376, Ethylester kyseliny 3-formylpropionove [Czech], Ethylester kyseliny 3-formylpropionove, 0592D2Y8Z0, 4-oxo-butanoic acid ethyl ester, CHEBI:87282, DTXSID90143879, 4-03-00-01555 (Beilstein Handbook Reference), 4-Oxobutanoic acid ethyl ester, ethyl4-oxobutanoate, ethyl-4-oxobutyrate, ethyl-4-oxobutanoate, SCHEMBL525668, succinaldehydic acid ethyl ester, DTXCID5066370, 4-Oxobutanoic acid, ethyl ester, QFMPHCGACBODIJ-UHFFFAOYSA-N, KAA13810, AB9300, MFCD01683413, AKOS016358715, AS-44958, DA-23087, EN300-107243, Q27159487, F2147-1739 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-oxobutanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C6H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFMPHCGACBODIJ-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Ethyl 4-oxobutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.22238659999999993 |
| Inchi | InChI=1S/C6H10O3/c1-2-9-6(8)4-3-5-7/h5H,2-4H2,1H3 |
| Smiles | CCOC(=O)CCC=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients