1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane

C76H152F2O3 — CID 126586744

About 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane

1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane (PubChem CID 126586744) has the molecular formula C76H152F2O3 and a molecular weight of 1152.04 g/mol. Its IUPAC name is 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane.

Molecular Properties

• Compound Name: 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane
• PubChem CID: 126586744
• Molecular Formula: C76H152F2O3
• Molecular Weight: 1152.04 g/mol
• Exact Mass: 1151.17
• IUPAC Name: 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane
• SMILES: CCC(C)CCCCCCCCCCCCCCCOCCC(CC(C)(C)C(CCOCCCCCCCCCCCCCCCCCCF)CC(C)(C)CCCOCCCCCCCCCCCCCCCCC(C)F)C(C)(C)C
• InChI: InChI=1S/C76H152F2O3/c1-11-70(2)56-49-43-37-31-25-19-18-24-30-35-41-47-53-63-80-66-58-72(74(4,5)6)69-76(9,10)73(59-67-81-64-54-48-42-36-29-22-16-13-12-15-21-27-33-39-45-51-61-77)68-75(7,8)60-55-65-79-62-52-46-40-34-28-23-17-14-20-26-32-38-44-50-57-71(3)78/h70-73H,11-69H2,1-10H3
• InChIKey: CVMGCNPTNOPINI-UHFFFAOYSA-N
• XLogP: 26.64
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 67
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.04
LogP ≤ 5	26.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane?

The IUPAC name of 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane (CID 126586744) is 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane.

What is the SMILES notation for 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane?

The canonical SMILES for 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane is CCC(C)CCCCCCCCCCCCCCCOCCC(CC(C)(C)C(CCOCCCCCCCCCCCCCCCCCCF)CC(C)(C)CCCOCCCCCCCCCCCCCCCCC(C)F)C(C)(C)C.

What is the InChIKey of 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane?

The InChIKey is CVMGCNPTNOPINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H152F2O3/c1-11-70(2)56-49-43-37-31-25-19-18-24-30-35-41-47-53-63-80-66-58-72(74(4,5)6)69-76(9,10)73(59-67-81-64-54-48-42-36-29-22-16-13-12-15-21-27-33-39-45-51-61-77)68-75(7,8)60-55-65-79-62-52-46-40-34-28-23-17-14-20-26-32-38-44-50-57-71(3)78/h70-73H,11-69H2,1-10H3.

What are the key properties of 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane?

1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane has a molecular weight of 1152.04 g/mol, XLogP of 26.64, 67 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(17-fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane is sourced from PubChem (CID 126586744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).