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

• ChemBase ID: 797079
• Molecular Formular: C31H44O3
• Molecular Mass: 464.67926
• Monoisotopic Mass: 464.32904527
• SMILES: c1(C(=O)Oc2ccc(cc2)OCCCCCCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC
• InChI: InChI=1S/C31H44O3/c1-3-5-7-8-10-24-33-29-20-22-30(23-21-29)34-31(32)28-18-16-27(17-19-28)26-14-12-25(13-15-26)11-9-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3/t25-,26-
• InChIKey: VEVLKNQODQPWJT-DIVCQZSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84601-02-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.314898
• LogD (pH = 7.4): 10.314898
• Log P: 10.314898
• Molar Refractivity: 141.1449 cm^3
• Polarizability: 55.535954 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%