Butanedioic acid, 1-ethyl 4-methyl ester
PubChem CID: 522068
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| Compound Synonyms | 627-73-6, Butanedioic acid, ethyl methyl ester, Succinic acid 1-ethyl 4-methyl ester, 4-O-ethyl 1-O-methyl butanedioate, ethyl methyl succinate, Butanedioic acid, 1-ethyl 4-methyl ester, methyl ethyl succinate, Ethyl methyl_succinate, ethyl methyl butanedioate, Ethyl methyl ester of butanedioic acid, 45FT4FDT4A, 1-Ethyl 4-methyl succinate #, SCHEMBL1981808, DTXSID7074327, CHEBI:173693, Butandioic acid ethyl methyl ester, MFCD23844237, AKOS018719670, AS-76808, NS00035164, D93546, Q63408769, 613-081-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)CCC=O)OC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-O-ethyl 1-O-methyl butanedioate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O4 |
| Inchi Key | HXXRQBBSGZDQNP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Ethyl methyl_succinic acid, 1-Ethyl 4-methyl butanedioic acid, ethyl methyl succinate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butanedioic acid, 1-ethyl 4-methyl ester |
| Kingdom | Organic compounds |
| Exact Mass | 160.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 160.17 |
| 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 |
| Inchi | InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3 |
| Smiles | CCOC(=O)CCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933