3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine

C53H91NO2 — CID 134388250

About 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine

3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine (PubChem CID 134388250) has the molecular formula C53H91NO2 and a molecular weight of 774.32 g/mol. Its IUPAC name is 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine.

Molecular Properties

• Compound Name: 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine
• PubChem CID: 134388250
• Molecular Formula: C53H91NO2
• Molecular Weight: 774.32 g/mol
• Exact Mass: 773.70
• IUPAC Name: 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCC(C)CC(C)(C)c2cccnc2)O1
• InChI: InChI=1S/C53H91NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-53(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)55-48-51(56-53)42-38-40-49(3)46-52(4,5)50-41-39-45-54-47-50/h14-17,20-23,39,41,45,47,49,51H,6-13,18-19,24-38,40,42-44,46,48H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: FIMTZTKNUNKEIE-ZPPAUJSGSA-N
• XLogP: 17.07
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.32
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?

The IUPAC name of 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine (CID 134388250) is 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine.

What is the SMILES notation for 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?

The canonical SMILES for 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCC(C)CC(C)(C)c2cccnc2)O1.

What is the InChIKey of 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?

The InChIKey is FIMTZTKNUNKEIE-ZPPAUJSGSA-N. The full InChI is InChI=1S/C53H91NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-53(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)55-48-51(56-53)42-38-40-49(3)46-52(4,5)50-41-39-45-54-47-50/h14-17,20-23,39,41,45,47,49,51H,6-13,18-19,24-38,40,42-44,46,48H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?

3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine has a molecular weight of 774.32 g/mol, XLogP of 17.07, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine is sourced from PubChem (CID 134388250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).