4-propoxyphenyl 4-[(1s,4r)-4-butylcyclohexyl]benzoate

• ChemBase ID: 299325
• Molecular Formular: C26H34O3
• Molecular Mass: 394.54636
• Monoisotopic Mass: 394.25079495
• SMILES: C(CCC)[C@@H]1CC[C@H](CC1)c1ccc(C(=O)Oc2ccc(cc2)OCCC)cc1
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)OCCC
• InChI: InChI=1S/C26H34O3/c1-3-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)26(27)29-25-17-15-24(16-18-25)28-19-4-2/h11-18,20-21H,3-10,19H2,1-2H3/t20-,21-
• InChIKey: SQOVWURPHAPWGP-MEMLXQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxyphenyl 4-[(1s,4r)-4-butylcyclohexyl]benzoate
• IUPAC Traditional name: 4-propoxyphenyl 4-[(1s,4r)-4-butylcyclohexyl]benzoate
• Synonyms: trans-4-(4-n-Butylcyclohexyl)benzoic acid 4-n-propoxyphenyl ester; 4-n-Propoxyphenyl trans-4-(4-n-butylcyclohexyl)benzoate

Database IDs

• MDL Number: MFCD22581231
• PubChem SID: 180684856
• PubChem CID: 23334891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.092054
• LogD (pH = 7.4): 8.092054
• Log P: 8.092054
• Molar Refractivity: 118.1399 cm^3
• Polarizability: 46.30865 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%