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

• ChemBase ID: 796942
• Molecular Formular: C18H25O2-
• Molecular Mass: 273.3899
• Monoisotopic Mass: 273.18545504
• SMILES: c1(C(=O)[O-])ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC
• Canonical SMILES: CCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)[O-]
• InChI: InChI=1S/C18H26O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15H,2-9H2,1H3,(H,19,20)/p-1/t14-,15-
• InChIKey: YXKKMVGGPRVHIL-SHTZXODSSA-M

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.2236514
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.514784
• LogD (pH = 7.4): 2.7938867
• Log P: 5.811112
• Molar Refractivity: 93.2955 cm^3
• Polarizability: 32.027245 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%