4-ethoxyphenyl 4-[(1s,4r*)-4-propylcyclohexyl]benzoate

• ChemBase ID: 796608
• Molecular Formular: C24H30O3
• Molecular Mass: 366.4932
• Monoisotopic Mass: 366.21949482
• SMILES: c1(C(=O)Oc2ccc(cc2)OCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCC
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)OCC
• InChI: InChI=1S/C24H30O3/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(25)27-23-16-14-22(15-17-23)26-4-2/h10-19H,3-9H2,1-2H3/t18-,19-
• InChIKey: COTNZLSNYGTOSH-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxyphenyl 4-[(1s,4r*)-4-propylcyclohexyl]benzoate
• IUPAC Traditional name: 4-ethoxyphenyl 4-[(1s,4r*)-4-propylcyclohexyl]benzoate
• Synonyms: 4-Ethoxyphenyl 4-(trans-4-propylcyclohexyl)benzoate

Database IDs

• CAS Number: 95973-50-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.1249638
• LogD (pH = 7.4): 7.1249638
• Log P: 7.1249638
• Molar Refractivity: 109.0149 cm^3
• Polarizability: 42.618637 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%