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

• ChemBase ID: 299300
• Molecular Formular: C25H32O3
• Molecular Mass: 380.51978
• Monoisotopic Mass: 380.23514488
• SMILES: C(CC)[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)CCC
• InChI: InChI=1S/C25H32O3/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25(26)28-24-16-14-23(15-17-24)27-18-4-2/h10-17,19-20H,3-9,18H2,1-2H3/t19-,20-
• InChIKey: ONEPCVIDSAZTSN-MXVIHJGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22581227
• PubChem SID: 180684831
• PubChem CID: 23334867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.647486
• LogD (pH = 7.4): 7.647486
• Log P: 7.647486
• Molar Refractivity: 113.5389 cm^3
• Polarizability: 44.46356 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%