1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane

C62H122O7 — CID 162350401

About 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane

1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane (PubChem CID 162350401) has the molecular formula C62H122O7 and a molecular weight of 979.65 g/mol. Its IUPAC name is 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane.

Molecular Properties

• Compound Name: 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
• PubChem CID: 162350401
• Molecular Formula: C62H122O7
• Molecular Weight: 979.65 g/mol
• Exact Mass: 978.92
• IUPAC Name: 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
• SMILES: CCCCCCCCCOC(CCCCC=CC(OCCCCC)OC(C=CCCCCC(OCCCCCCCCC)OCCCCCCCCC)OCCCCC)OCCCCCCCCC
• InChI: InChI=1S/C62H122O7/c1-7-13-19-23-27-35-45-55-63-59(64-56-46-36-28-24-20-14-8-2)49-39-31-33-41-51-61(67-53-43-17-11-5)69-62(68-54-44-18-12-6)52-42-34-32-40-50-60(65-57-47-37-29-25-21-15-9-3)66-58-48-38-30-26-22-16-10-4/h41-42,51-52,59-62H,7-40,43-50,53-58H2,1-6H3
• InChIKey: NWBONKABZPAUAL-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 60
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.65
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane?

The IUPAC name of 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane (CID 162350401) is 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane.

What is the SMILES notation for 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane?

The canonical SMILES for 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane is CCCCCCCCCOC(CCCCC=CC(OCCCCC)OC(C=CCCCCC(OCCCCCCCCC)OCCCCCCCCC)OCCCCC)OCCCCCCCCC.

What is the InChIKey of 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane?

The InChIKey is NWBONKABZPAUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122O7/c1-7-13-19-23-27-35-45-55-63-59(64-56-46-36-28-24-20-14-8-2)49-39-31-33-41-51-61(67-53-43-17-11-5)69-62(68-54-44-18-12-6)52-42-34-32-40-50-60(65-57-47-37-29-25-21-15-9-3)66-58-48-38-30-26-22-16-10-4/h41-42,51-52,59-62H,7-40,43-50,53-58H2,1-6H3.

What are the key properties of 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane?

1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane has a molecular weight of 979.65 g/mol, XLogP of 20.02, 60 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane is sourced from PubChem (CID 162350401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).