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

• ChemBase ID: 299219
• Molecular Formular: C24H30O3
• Molecular Mass: 366.4932
• Monoisotopic Mass: 366.21949482
• SMILES: C(C)[C@@H]1CC[C@H](CC1)c1ccc(C(=O)Oc2ccc(cc2)OCCC)cc1
• Canonical SMILES: CCCOc1ccc(cc1)OC(=O)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CC
• InChI: InChI=1S/C24H30O3/c1-3-17-26-22-13-15-23(16-14-22)27-24(25)21-11-9-20(10-12-21)19-7-5-18(4-2)6-8-19/h9-16,18-19H,3-8,17H2,1-2H3/t18-,19-
• InChIKey: WGFSWBDOBWRRQU-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22581221
• PubChem SID: 180684750
• PubChem CID: 23334708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.202917
• LogD (pH = 7.4): 7.202917
• Log P: 7.202917
• Molar Refractivity: 108.9379 cm^3
• Polarizability: 42.618626 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%