1-Ethyl 3-methyl malonate
PubChem CID: 278506
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| Compound Synonyms | 6186-89-6, 1-Ethyl 3-methyl malonate, Propanedioic acid,1-ethyl 3-methyl ester, ethyl methyl malonate, 3-O-ethyl 1-O-methyl propanedioate, DTXSID80299096, Propanedioic acid, methyl,ethyl ester, NSC128183, SCHEMBL79626, 1-Ethyl 3-methyl malonate #, DTXCID30250233, 1-ETHYL 3-METHYL PROPANEDIOATE, NSC-128183, AS-84391, propanedioic acid methyl ester ethyl ester, DB-208876, E77761, EN300-1127922 |
|---|---|
| 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)CC=O)OC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-O-ethyl 1-O-methyl propanedioate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O4 |
| Inchi Key | LIRDIZPKBSSVBK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ethyl methyl malonate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Ethyl 3-methyl malonate |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O4/c1-3-10-6(8)4-5(7)9-2/h3-4H2,1-2H3 |
| Smiles | CCOC(=O)CC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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