Butanedioic acid, 2-methyl-, 1,4-dimethyl ester
PubChem CID: 15350
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| Compound Synonyms | DIMETHYL METHYLSUCCINATE, 1604-11-1, Dimethyl 2-methylsuccinate, dimethyl 2-methylbutanedioate, Butanedioic acid, methyl-, dimethyl ester, 1,4-dimethyl 2-methylbutanedioate, EINECS 216-506-1, 2-Methyl-succinic acid dimethyl ester, Butanedioic acid, 2-methyl-, 1,4-dimethyl ester, Succinic acid, methyl-, dimethyl ester, AI3-28480, DTXSID10870892, MFCD00008449, dimethyl 2-methyl-succinate, SCHEMBL186433, Dimethyl methylsuccinate, 98%, DTXCID30818574, Methylsuccinic acid dimethyl ester, 2-Methylsuccinic Acid Dimethyl Ester, AKOS015915773, SB44881, SB45286, AS-19222, DB-045960, DB-052534, Butanedioic acid, 2-methyl-, dimethyl ester, CS-0204877, NS00046422, 216-506-1 |
|---|---|
| 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)CCC=O)OC)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 2-methylbutanedioate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O4 |
| Inchi Key | NFOQJNGQQXICBY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | dimethyl methylsuccinate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butanedioic acid, 2-methyl-, 1,4-dimethyl ester |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3 |
| Smiles | CC(CC(=O)OC)C(=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