Metabolite Carboxy-ibuprofen
- Name
- Carboxy-ibuprofen
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2RI5XR466K
- CAS number
- Not Available
- Weight
- Average: 236.2637
Monoisotopic: 236.104859 - Chemical Formula
- C13H16O4
- InChI Key
- DIVLBIVDYADZPL-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
- IUPAC Name
- 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
- SMILES
- CC(CC1=CC=C(C=C1)C(C)C(O)=O)C(O)=O
- Reactions
- Ibuprofen 3-Hydroxyibuprofen
- 3-Hydroxyibuprofen Carboxy-ibuprofen
- Ibuprofen 3-Hydroxyibuprofen
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.9790617 predictedDarkChem Lite v0.1.0 [M-H]- 150.7826 predictedDeepCCS 1.0 (2019) [M+H]+ 153.14058 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.23375 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060564
- ChemSpider
- 8619532
- ChEBI
- 133199
- ChEMBL
- CHEMBL3544650
- Predicted Properties
Property Value Source Water Solubility 0.3 mg/mL ALOGPS logP 2.29 ALOGPS logP 2.78 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.97 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 62.42 m3·mol-1 Chemaxon Polarizability 24.7 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon