Metabolite 5-ethyl-5-methyl-2,4-oxazolidinedione
- Name
- 5-ethyl-5-methyl-2,4-oxazolidinedione
- Description
- Not Available
- Structure
Structure for 5-ethyl-5-methyl-2,4-oxazolidinedione
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 143.1406
Monoisotopic: 143.058243159 - Chemical Formula
- C6H9NO3
- InChI Key
- MGHNWMRNFGYJKE-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)
- IUPAC Name
- 5-ethyl-4-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-2-one
- SMILES
- CCC1(C)OC(=O)N=C1O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.3971922 predictedDarkChem Lite v0.1.0 [M-H]- 128.2283922 predictedDarkChem Lite v0.1.0 [M-H]- 132.68524 predictedDeepCCS 1.0 (2019) [M+H]+ 129.1043922 predictedDarkChem Lite v0.1.0 [M+H]+ 129.1752922 predictedDarkChem Lite v0.1.0 [M+H]+ 135.10184 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.4526922 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.6687922 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.2556 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061082
- ChemSpider
- 202740
- ChEBI
- 179636
- Predicted Properties
Property Value Source Water Solubility 9.55 mg/mL ALOGPS logP 0.62 ALOGPS logP 1.17 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 3.18 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.89 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33.15 m3·mol-1 Chemaxon Polarizability 13.43 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon