1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane

C50H98O7 — CID 162350578

About 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane

1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane (PubChem CID 162350578) has the molecular formula C50H98O7 and a molecular weight of 811.33 g/mol. Its IUPAC name is 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane.

Molecular Properties

• Compound Name: 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane
• PubChem CID: 162350578
• Molecular Formula: C50H98O7
• Molecular Weight: 811.33 g/mol
• Exact Mass: 810.73
• IUPAC Name: 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane
• SMILES: CCCCCCCCOC(CCC=CC(OCCC)OC(C=CCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC
• InChI: InChI=1S/C50H98O7/c1-7-13-17-21-25-33-43-53-47(54-44-34-26-22-18-14-8-2)37-29-31-39-49(51-41-11-5)57-50(52-42-12-6)40-32-30-38-48(55-45-35-27-23-19-15-9-3)56-46-36-28-24-20-16-10-4/h31-32,39-40,47-50H,7-30,33-38,41-46H2,1-6H3
• InChIKey: MKMSTHQAHWNJFG-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.33
LogP ≤ 5	15.34
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-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane?

The IUPAC name of 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane (CID 162350578) is 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane.

What is the SMILES notation for 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane?

The canonical SMILES for 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane is CCCCCCCCOC(CCC=CC(OCCC)OC(C=CCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC.

What is the InChIKey of 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane?

The InChIKey is MKMSTHQAHWNJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O7/c1-7-13-17-21-25-33-43-53-47(54-44-34-26-22-18-14-8-2)37-29-31-39-49(51-41-11-5)57-50(52-42-12-6)40-32-30-38-48(55-45-35-27-23-19-15-9-3)56-46-36-28-24-20-16-10-4/h31-32,39-40,47-50H,7-30,33-38,41-46H2,1-6H3.

What are the key properties of 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane?

1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane has a molecular weight of 811.33 g/mol, XLogP of 15.34, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane is sourced from PubChem (CID 162350578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).