Diethyl 2-hydroxypentanedioate
PubChem CID: 13270883
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| Compound Synonyms | diethyl 2-hydroxypentanedioate, 69134-53-8, Diethyl 2-hydroxyglutarate, 2-hydroxyglutaric acid diethyl ester, Diethyl 2-Hydroxypentanedioate (>90%), MFCD16620610, diethyl2-hydroxypentanedioate, SCHEMBL8100254, CHEBI:87295, DTXSID90533579, DYLHSDCNOUDICA-UHFFFAOYSA-N, AKOS015843401, CS-W007118, DS-9352, DB-074124, Pentanedioic acid, 2-hydroxy-1,5-diethyl ester, Q27159500, Diethyl2-hydroxyglutarate,2-Hydroxyglutaricaciddiethylester, PENTANEDIOIC ACID, 2-HYDROXY-, 1,5-DIETHYL ESTER |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Description | Flavouring compound [Flavornet] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | diethyl 2-hydroxypentanedioate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C9H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYLHSDCNOUDICA-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Diethyl 2-hydroxypentanedioate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 204.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8364763999999998 |
| Inchi | InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3 |
| Smiles | CCOC(=O)CCC(C(=O)OCC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients