3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol

• ChemBase ID: 128256
• Molecular Formular: C13H26O3
• Molecular Mass: 230.34374
• Monoisotopic Mass: 230.18819469
• SMILES: CC(C)C1CCC(C)CC1OCC(O)CO
• Canonical SMILES: OCC(COC1CC(C)CCC1C(C)C)O
• InChI: InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3
• InChIKey: MDVYIGJINBYKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol
• IUPAC Traditional name: menthoxypropanediol
• Synonyms: Menthoxypropanediol

Database IDs

• CAS Number: 87061-04-9
• EC Number: 289-296-2
• PubChem SID: 162222565
• PubChem CID: 5362595
• Chemspider ID: 4515105
• MeSH Name: 3-Menthoxypropane-1,2-diol
• Wikipedia Title: Menthoxypropanediol

CALCULATED PROPERTIES

• Acid pKa: 13.640866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9869627
• LogD (pH = 7.4): 1.9869624
• Log P: 1.9869627
• Molar Refractivity: 64.4513 cm^3
• Polarizability: 25.876818 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true