4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol

C55H78O6 — CID 126626098

About 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol

4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol (PubChem CID 126626098) has the molecular formula C55H78O6 and a molecular weight of 835.22 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol
• PubChem CID: 126626098
• Molecular Formula: C55H78O6
• Molecular Weight: 835.22 g/mol
• Exact Mass: 834.58
• IUPAC Name: 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol
• SMILES: CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)CC(C)(C)Oc2ccc(C(C)(C)c3ccc(C(C)(CC)OCC(O)COc4ccccc4)cc3)cc2)c1
• InChI: InChI=1S/C55H78O6/c1-8-10-11-12-13-14-15-16-17-18-19-20-22-26-44-27-25-30-52(39-44)59-41-48(56)40-53(3,4)61-51-37-35-46(36-38-51)54(5,6)45-31-33-47(34-32-45)55(7,9-2)60-43-49(57)42-58-50-28-23-21-24-29-50/h12-13,21,23-25,27-39,48-49,56-57H,8-11,14-20,22,26,40-43H2,1-7H3/b13-12+
• InChIKey: ASHWBPGZDFJHAS-OUKQBFOZSA-N
• XLogP: 13.49
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.22
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol?

The IUPAC name of 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol (CID 126626098) is 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol.

What is the SMILES notation for 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol?

The canonical SMILES for 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol is CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)CC(C)(C)Oc2ccc(C(C)(C)c3ccc(C(C)(CC)OCC(O)COc4ccccc4)cc3)cc2)c1.

What is the InChIKey of 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol?

The InChIKey is ASHWBPGZDFJHAS-OUKQBFOZSA-N. The full InChI is InChI=1S/C55H78O6/c1-8-10-11-12-13-14-15-16-17-18-19-20-22-26-44-27-25-30-52(39-44)59-41-48(56)40-53(3,4)61-51-37-35-46(36-38-51)54(5,6)45-31-33-47(34-32-45)55(7,9-2)60-43-49(57)42-58-50-28-23-21-24-29-50/h12-13,21,23-25,27-39,48-49,56-57H,8-11,14-20,22,26,40-43H2,1-7H3/b13-12+.

What are the key properties of 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol?

4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol has a molecular weight of 835.22 g/mol, XLogP of 13.49, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol is sourced from PubChem (CID 126626098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).