(1r,4s)-1-propyl-4-[(1r,4r)-4-ethoxycyclohexyl]cyclohexane

• ChemBase ID: 287519
• Molecular Formular: C17H32O
• Molecular Mass: 252.43538
• Monoisotopic Mass: 252.24531564
• SMILES: CCC[C@H]1CC[C@H]([C@@H]2CC[C@@H](OCC)CC2)CC1
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)OCC
• InChI: InChI=1S/C17H32O/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-
• InChIKey: WFNGXXFOYRNZIV-GARHLSDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4s)-1-propyl-4-[(1r,4r)-4-ethoxycyclohexyl]cyclohexane
• IUPAC Traditional name: (1r,4s)-1-propyl-4-[(1r,4r)-4-ethoxycyclohexyl]cyclohexane
• Synonyms: (1r,1's,4R,4'R)-4-Ethoxy-4'-propyl-1,1'-bi(cyclohexane)

Database IDs

• CAS Number: 95756-62-0
• PubChem SID: 180673050
• PubChem CID: 559130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3453712
• LogD (pH = 7.4): 5.3453712
• Log P: 5.3453712
• Molar Refractivity: 78.2249 cm^3
• Polarizability: 31.303913 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%