Propanedioic acid, monoethyl ester
PubChem CID: 3595298
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| Compound Synonyms | 3-ethoxy-3-oxopropanoate, Propanedioic acid, monoethyl ester, Monoethylmalonate, ethyl monomalonate, mono ethylmalonate, mono ethyl malonate, mono-ethyl-malonate, ethoxycarbonyl-acetate, HGINADPHJQTSKN-UHFFFAOYSA-M, STK499011, AKOS005455477 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 113.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethoxy-3-oxopropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C5H7O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGINADPHJQTSKN-UHFFFAOYSA-M |
| Fcsp3 | 0.6 |
| Logs | 0.567 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.121 |
| Compound Name | Propanedioic acid, monoethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 131.034 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 131.034 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 131.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0062634 |
| Inchi | InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/p-1 |
| Smiles | CCOC(=O)CC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients