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

• ChemBase ID: 797633
• Molecular Formular: C25H32O2
• Molecular Mass: 364.52038
• Monoisotopic Mass: 364.24023026
• SMILES: c1(C(=O)Oc2ccc(cc2)CCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCC
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCC
• InChI: InChI=1S/C25H32O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,13-19,21H,3-8,11-12H2,1-2H3/t19-,21-
• InChIKey: TVAPGSSMRUFIFN-XUTJKUGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72928-02-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.328385
• LogD (pH = 7.4): 8.328385
• Log P: 8.328385
• Molar Refractivity: 112.0463 cm^3
• Polarizability: 43.73637 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%