4-(2-ethoxyethyl)-1-phenylcyclohexan-1-ol

• ChemBase ID: 71816
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: C1C(CCC(C1)(c1ccccc1)O)CCOCC
• Canonical SMILES: CCOCCC1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C16H24O2/c1-2-18-13-10-14-8-11-16(17,12-9-14)15-6-4-3-5-7-15/h3-7,14,17H,2,8-13H2,1H3
• InChIKey: MTGBKJLGFHMIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyethyl)-1-phenylcyclohexan-1-ol
• IUPAC Traditional name: 4-(2-ethoxyethyl)-1-phenylcyclohexan-1-ol
• Synonyms: 4-(2-Ethoxyethyl)-1-phenylcyclohexanol

Database IDs

• PubChem SID: 162103749
• PubChem CID: 56763760

CALCULATED PROPERTIES

• Acid pKa: 14.081132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.223779
• LogD (pH = 7.4): 3.2237787
• Log P: 3.223779
• Molar Refractivity: 74.3558 cm^3
• Polarizability: 29.331907 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT