Metabolite p-Cymene-2,3-diol
- Name
- p-Cymene-2,3-diol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 93XFQ715UL
- CAS number
- Not Available
- Weight
- Average: 166.22
Monoisotopic: 166.099379691 - Chemical Formula
- C10H14O2
- InChI Key
- LYUBXLHGANLIMX-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3
- IUPAC Name
- 3-methyl-6-(propan-2-yl)benzene-1,2-diol
- SMILES
- CC(C)C1=CC=C(C)C(O)=C1O
- Reactions
- Thymol p-Cymene-2,3-diol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.8439885 predictedDarkChem Lite v0.1.0 [M-H]- 140.8070885 predictedDarkChem Lite v0.1.0 [M-H]- 139.21461 predictedDeepCCS 1.0 (2019) [M+H]+ 142.0060885 predictedDarkChem Lite v0.1.0 [M+H]+ 141.8891885 predictedDarkChem Lite v0.1.0 [M+H]+ 142.44353 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.9675885 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.9803885 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.39027 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 86550
- ZINC
- ZINC000096035800
- Predicted Properties
Property Value Source Water Solubility 3.31 mg/mL ALOGPS logP 2.19 ALOGPS logP 3.12 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 9.89 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.25 m3·mol-1 Chemaxon Polarizability 18.68 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