Butanedioic acid, 1-ethyl ester
PubChem CID: 70610
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| Compound Synonyms | 4-Ethoxy-4-oxobutanoic acid, 1070-34-4, mono-Ethyl succinate, monoethyl succinate, Ethyl hydrogen succinate, Butanedioic acid, 1-ethyl ester, Butanedioic acid, monoethyl ester, succinic acid monoethyl ester, EINECS 213-973-3, MFCD00053346, AI3-06253, DTXSID30870834, 4-ethoxy-4-oxobutanoate, 4-Ethoxy-4-oxobutyric Acid, mono-ethylsuccinate, 9J3, Monoethyl butanedioate, Bernsteinsaureathylester, succinic acid ethyl ester, mono-Ethyl succinate, 90%, 4-ethoxy-4-oxo-butyric acid, SCHEMBL262913, 4-Ethoxy-4-oxobutanoic acid #, CHEBI:88827, DTXCID40818520, AKOS000119570, CS-W013313, FM72421, Ethyl hydrogen succinate, Butanedioic acid, AS-15222, SY058510, NS00041908, EN300-17161, O11227, Q27160807, Z56896764, 213-973-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCOC=O)CCC=O)O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethoxy-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOLKAJARZKDJTD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.029 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.802 |
| Synonyms | 4-Ethoxy-4-oxobutanoate, Succinic acid monoethyl ester, Monoethyl succinate, Monoethyl succinic acid, monoethyl succinate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, COC(C)=O |
| Compound Name | Butanedioic acid, 1-ethyl ester |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 146.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.7373803999999999 |
| Inchi | InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8) |
| Smiles | CCOC(=O)CCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933