Metabolite 7-hydroxycitronellylic acid
- Name
- 7-hydroxycitronellylic acid
- Description
- Not Available
- Structure
Structure for 7-hydroxycitronellylic acid
- Synonyms
- Not Available
- UNII
- UR74T862RW
- CAS number
- Not Available
- Weight
- Average: 188.267
Monoisotopic: 188.141244504 - Chemical Formula
- C10H20O3
- InChI Key
- LBBSPQOXZLKDOD-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H20O3/c1-8(7-9(11)12)5-4-6-10(2,3)13/h8,13H,4-7H2,1-3H3,(H,11,12)
- IUPAC Name
- 7-hydroxy-3,7-dimethyloctanoic acid
- SMILES
- CC(CCCC(C)(C)O)CC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.5716165 predictedDarkChem Lite v0.1.0 [M-H]- 136.28897 predictedDeepCCS 1.0 (2019) [M+H]+ 150.9230165 predictedDarkChem Lite v0.1.0 [M+H]+ 140.12032 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.8681165 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.27109 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 218453
- Predicted Properties
Property Value Source Water Solubility 1.98 mg/mL ALOGPS logP 2.24 ALOGPS logP 1.8 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 4.98 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 51.21 m3·mol-1 Chemaxon Polarizability 21.72 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon