1,5-Dimethyl 2-oxopentanedioate
PubChem CID: 25775
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| Compound Synonyms | Dimethyl 2-oxoglutarate, 13192-04-6, Dimethyl 2-oxopentanedioate, Dimethyl 2-ketoglutaconate, Dimethyl 2-Ketoglutarate, 2-Ketoglutaric Acid Dimethyl Ester, dimethyl alpha-ketoglutarate, 1,5-dimethyl 2-oxopentanedioate, Pentanedioic acid, 2-oxo-, dimethyl ester, 2-OXOPENTANEDIOIC ACID, DIMETHYL ETHER, MFCD00048052, Pentanedioic acid, 2-oxo-, 1,5-dimethyl ester, Dimethyl2-oxoglutarate, Dimethyl-alpha-ketoglutarate, 2-Oxoglutaric Acid Dimethyl Ester, Glutaric acid, 2-oxo-, dimethyl ester, SCHEMBL9543, Dimethyl 2-oxopentanedioate #, Dimethyl-.alpha.-ketoglutarate, Dimethyl 2-oxoglutarate, 96%, CHEMBL4877741, DTXSID10157251, CHEBI:173796, BCP24128, NSC783840, AKOS015851605, FD22239, NSC-783840, SB32822, AS-47656, HY-44134, SY004319, DB-007425, CS-0103277, K0013, F14954, EN300-1661000, Q65707091, 965-192-9, a-Ketoglutaric acid dimethyl ester, Dimethyl 2-oxopentanedioate, 2-Oxo-pentanedioic acid 1,5-dimethyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCC=O)C=O)OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 2-oxopentanedioate |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O5 |
| Inchi Key | TXIXSLPEABAEHP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Dimethyl 2-oxoglutaric acid, Dimethyl alpha-ketoglutarate, dimethyl 2-oxopentanedioate |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)C(C)=O, COC(C)=O |
| Compound Name | 1,5-Dimethyl 2-oxopentanedioate |
| Kingdom | Organic compounds |
| Exact Mass | 174.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 174.15 |
| 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/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3 |
| Smiles | COC(=O)CCC(=O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma-keto acids and derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699640