Dimethyl malate
PubChem CID: 12674
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| Compound Synonyms | Dimethyl malate, 1587-15-1, 38115-87-6, dimethyl 2-hydroxysuccinate, Dimethyl dl-malate, DL-Malic Acid Dimethyl Ester, dimethyl 2-hydroxybutanedioate, 1,4-dimethyl 2-hydroxybutanedioate, Butanedioic acid, hydroxy-, dimethyl ester, Butanedioic acid, 2-hydroxy-, 1,4-dimethyl ester, 2-Hydroxybutanedioic acid dimethyl ester, Dimethyl (R)-(+)-malate, 2DXY0K7M4R, NSC-165661, Dimethylmalate, Dimethyl D-(+)-Malate, BUTANEDIOIC ACID,2-HYDROXY-, 1,4-DIMETHYL ESTER, Malic acid, dimethyl ester, L-(-)-Apple Acid Dimethyl Ester, MFCD00066216, Dimethyl malate #, EINECS 216-448-7, MFCD00025868, AI3-33441, malic acid dimethyl ester, dimethyl2-hydroxysuccinate, UNII-2DXY0K7M4R, DL-Apple Acid Dimethyl Ester, SCHEMBL205700, dimethyl 2-oxidanylbutanedioate, DTXSID2037213, YSEKNCXYRGKTBJ-UHFFFAOYSA-, DIMETHYL MALATE< (+/-)-, NSC165661, AKOS006228791, NSC 165661, SB44730, SB83924, hydroxy butane dioic acid dimethyl ester, AS-67734, SY066757, DB-016132, DB-016153, DB-049239, CS-0369434, M0025, NS00006446, D91271, EN300-297177, 10.14272/YSEKNCXYRGKTBJ-UHFFFAOYSA-N.1, A836961, Dimethyl (R)-2-hydroxysuccinate, Dimethyl D-malate, Dimethyl (S)-2-hydroxysuccinate, Dimethyl L-malate, doi:10.14272/YSEKNCXYRGKTBJ-UHFFFAOYSA-N.1, Butanedioic acid, hydroxy-, dimethyl ester, (+/-)-, Butanedioic acid, hydroxy-, dimethyl ester, (A+/-)-, InChI=1/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCC=O)OC)))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 2-hydroxybutanedioate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSEKNCXYRGKTBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.229 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.709 |
| Synonyms | dimethyl malate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Dimethyl malate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 162.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 162.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.08687419999999985 |
| Inchi | InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3 |
| Smiles | COC(=O)CC(C(=O)OC)O |
| Nring | 0.0 |
| 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 Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Homalomena Occulta (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933