Dimethyl malonate
PubChem CID: 7943
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| Compound Synonyms | Dimethyl malonate, 108-59-8, Dimethyl propanedioate, Methyl malonate, Propanedioic acid, dimethyl ester, Malonic Acid Dimethyl Ester, 1,3-dimethyl propanedioate, Dimethyl 1,3-propanedioate, CCRIS 8981, MALONIC ACID, DIMETHYL ESTER, EINECS 203-597-8, UNII-EM8Y79998C, DTXSID4029145, METHYL MALONATE [MI], Dimethyl ester of malonic acid, DTXCID309145, EC 203-597-8, EM8Y79998C, CAS-108-59-8, MFCD00008460, Malonic acid-dimethyl ester, MALONIC ACID DIMETHYL ESTER (1,1,1,7,7,7-D6), propanedioic acid dimethyl ester, Dimethyl malonate, 98%, malonic acid dimethylester, Dimethyl 1,3propanedioate, CH2(COOMe)2, SCHEMBL53913, CH2(CO2CH3)2, CHEMBL1986332, HY-Y1787, STR00450, Tox21_201608, Tox21_300375, BBL011438, NSC620046, STL146546, Dimethyl malonate, analytical standard, Propanedioic acid, 1,3dimethyl ester, AKOS001426594, NSC-620046, Propanedioic acid, 1,3-dimethyl ester, NCGC00248011-01, NCGC00248011-02, NCGC00254271-01, NCGC00259157-01, BP-31034, DA-52562, NCI60_005924, CS-0019394, Dimethyl malonate, purum, >=96.0% (GC), M0030, NS00006418, EN300-15469, D72530, Dimethyl malonate, Vetec(TM) reagent grade, 98%, Q4263082, Z18909219, F0001-0174, PROPANEDIOIC ACID,DIMETHYL ESTER (MALONIC ACID,DIMETHYL ESTER), PROPANEDIOIC ACID,DIMETHYL ESTER (MALONIC ACID,DIMETHYL ESTER), 203-597-8, 75238-25-4 |
|---|---|
| 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 | COC=O)CC=O)OC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Dimethyl malonate, also known as dimethyl malonic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Dimethyl malonate is soluble (in water) and a very weakly acidic compound (based on its pKa). Dimethyl malonate is a fruity tasting compound found in pineapple, which makes dimethyl malonate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl propanedioate |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEPAFCGSDWSTEL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -0.075 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.124 |
| Synonyms | Dimethyl 1,3-propanedioate, Dimethyl ester of malonic acid, Dimethyl malonate, Dimethyl propanedioate, Malonic acid, dimethyl ester, Methyl malonate, Propanedioic acid, 1,3-dimethyl ester, Propanedioic acid, dimethyl ester, Dimethyl malonic acid, malonic acid dimethyl ester |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Dimethyl 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 |
| 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 | -0.36361299999999996 |
| Inchi | InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 |
| Smiles | COC(=O)CC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all