Diethyl glutarate
PubChem CID: 13163
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| Compound Synonyms | DIETHYL GLUTARATE, 818-38-2, Diethyl pentanedioate, Ethyl glutarate, Pentanedioic acid, diethyl ester, Glutaric acid diethyl ester, Glutaric acid, diethyl ester, NSC 8890, 84O6XW9RFE, MFCD00009212, Pentanedioic acid, 1,5-diethyl ester, 897628-49-8, NSC-8890, EINECS 212-451-2, AI3-06007, pentanedioic acid diethyl ester, DTXSID5061162, CHEBI:87319, diethyl 1,3-propanedicarboxylate, Glutaric acid, diethyl ester (6CI,7CI,8CI), Pentanedioic acid, diethyl ester (9CI), Diethyl glutarate, Diethyl pentanedioate, Ethyl glutarate, glutarate diethyl ester, 1,5-diethyl pentanedioate, UNII-84O6XW9RFE, Diethyl glutarate, >=99%, SCHEMBL50734, DTXCID8048236, NSC8890, AAA81838, AC7843, Glutaric acid, diethyl ester (8CI), STL280341, AKOS015838754, DS-5645, SY033431, DB-056555, DB-319158, CS-0010829, G0184, NS00021369, Propane-1,3-dicarboxylic acid diethyl ester, EN300-247653, A843301, Q27159522, F0001-2102, 212-451-2 |
|---|---|
| Ghose Rule | True |
| 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)CCCC=O)OCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | diethyl pentanedioate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OUWSNHWQZPEFEX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 8.0 |
| Synonyms | Diethyl 1,3-propanedicarboxylate, Glutaric acid diethyl ester, Diethyl 1,3-propanedicarboxylic acid, Glutarate diethyl ester, Diethyl glutaric acid, diethyl glutarate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Diethyl glutarate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 188.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 188.22 |
| 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 | -1.0837825999999997 |
| Inchi | InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3 |
| Smiles | CCOC(=O)CCCC(=O)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all