Metabolite β-hydroxypentanoate
- Name
- β-hydroxypentanoate
- Description
- Not Available
- Structure
Structure for β-hydroxypentanoate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 117.125
Monoisotopic: 117.05571773 - Chemical Formula
- C5H9O3
- InChI Key
- REKYPYSUBKSCAT-UHFFFAOYSA-M
- InChI
- InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1
- IUPAC Name
- 3-hydroxypentanoate
- SMILES
- CCC(O)CC([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.16925 predictedDeepCCS 1.0 (2019) [M+H]+ 138.06749 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.90233 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10614323
- Predicted Properties
Property Value Source Water Solubility 451.0 mg/mL ALOGPS logP -0.14 ALOGPS logP 0.14 Chemaxon logS 0.52 ALOGPS pKa (Strongest Acidic) 4.56 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.36 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 38.83 m3·mol-1 Chemaxon Polarizability 11.53 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon