[(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate

C53H98N2O7 — CID 177227089

About [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate

[(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate (PubChem CID 177227089) has the molecular formula C53H98N2O7 and a molecular weight of 875.37 g/mol. Its IUPAC name is [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
• PubChem CID: 177227089
• Molecular Formula: C53H98N2O7
• Molecular Weight: 875.37 g/mol
• Exact Mass: 874.74
• IUPAC Name: [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCOC(=O)C1CC(OCCCN2CCCC2)CN1CCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC
• InChI: InChI=1S/C53H98N2O7/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-33-45-62-53(57)50-47-49(58-46-35-40-54-38-28-29-39-54)48-55(50)41-30-34-42-59-51(56)36-37-52(60-43-31-25-14-11-8-5-2)61-44-32-26-15-12-9-6-3/h16-17,19-20,49-50,52H,4-15,18,21-48H2,1-3H3/b17-16-,20-19-
• InChIKey: UBMQFYOIFSSXRO-LTXDKZCQSA-N
• XLogP: 13.08
• TPSA: 86.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.37
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?

The IUPAC name of [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate (CID 177227089) is [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate.

What is the SMILES notation for [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?

The canonical SMILES for [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCOC(=O)C1CC(OCCCN2CCCC2)CN1CCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC.

What is the InChIKey of [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?

The InChIKey is UBMQFYOIFSSXRO-LTXDKZCQSA-N. The full InChI is InChI=1S/C53H98N2O7/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-33-45-62-53(57)50-47-49(58-46-35-40-54-38-28-29-39-54)48-55(50)41-30-34-42-59-51(56)36-37-52(60-43-31-25-14-11-8-5-2)61-44-32-26-15-12-9-6-3/h16-17,19-20,49-50,52H,4-15,18,21-48H2,1-3H3/b17-16-,20-19-.

What are the key properties of [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate?

[(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate has a molecular weight of 875.37 g/mol, XLogP of 13.08, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 177227089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).