Ethyl hydrogen malonate
PubChem CID: 70615
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| Compound Synonyms | Ethyl hydrogen malonate, 1071-46-1, 3-ethoxy-3-oxopropanoic acid, Monoethyl malonate, monoethyl malonic acid, mono-Ethyl malonate, Monoethyl hydrogen malonate, (Ethoxycarbonyl)acetic acid, malonic acid monoethyl ester, EINECS 213-992-7, MFCD00020490, malonic acid monoethylester, DTXSID10147915, Propanedioic acid, monoethyl ester, 3-ethoxy-3-oxo-propanoic acid, 2-(ethoxycarbonyl)acetic acid, 2-(2-Methylpropoxy)-5-(4-methyl-2-thiazolyl)benzonitrile, 2-Isobutoxy-5-(4-methylthiazol-2-yl)benzonitrile, , hydrogen ethyl malonate, (Ethoxycarbonyl)acetate, ethyl hydrogen malonoate, ethoxycarbonylacetic acid, Malonic acid ethyl ester, Malonic acid, ethyl ester, bmse000579, E7Y7DZ2K8W, SCHEMBL15376, malonic acid mono ethyl ester, 3-ethoxy-3-oxo-propionic acid, acetic acid, 2-ethoxycarbonyl-, DTXCID9070406, Propanedioic acid, 1-ethyl ester, CHEBI:193957, 3-(ethyloxy)-3-oxopropanoic acid, Propanedioic acid,?monoethyl ester, HY-Y1031, BBL011139, s3366, STK802450, AKOS005206705, AB01280, FE34925, SY003789, DB-040737, CS-0016016, M2700, NS00015105, EN300-41828, F20358, 3T-0050, F1905-6973, 213-992-7 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Description | Monoethyl malonic acid is an organic acid identified in the urine in a healthy pediatric population. (PMID 14708889) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethoxy-3-oxopropanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 0.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Molecular Formula | C5H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGINADPHJQTSKN-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | 0.567 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 0.121 |
| Synonyms | (Ethoxycarbonyl)acetate, (Ethoxycarbonyl)acetic acid, 3-Ethoxy-3-oxopropanoate, 3-Ethoxy-3-oxopropanoic acid, Ethyl hydrogen malonate, Malonic acid ethyl ester, Malonic acid monoethyl ester, Monoethyl hydrogen malonate, Monoethyl malonate, Ethyl malonate, Ethyl hydrogen malonic acid |
| Compound Name | Ethyl hydrogen malonate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 132.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.565213 |
| Inchi | InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) |
| Smiles | CCOC(=O)CC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
- 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