10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate

C49H87NO6 — CID 166667839

About 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate

10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667839) has the molecular formula C49H87NO6 and a molecular weight of 786.24 g/mol. Its IUPAC name is 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

• Compound Name: 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate
• PubChem CID: 166667839
• Molecular Formula: C49H87NO6
• Molecular Weight: 786.24 g/mol
• Exact Mass: 785.65
• IUPAC Name: 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate
• SMILES: C=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC1(CCCCCCCCCCOC(=O)CC(C)CCCCC)OCC(CCN(C)C)O1
• InChI: InChI=1S/C49H87NO6/c1-7-10-25-32-44(4)41-47(51)53-39-30-23-19-15-13-17-21-28-36-49(55-43-46(56-49)35-38-50(5)6)37-29-22-18-14-16-20-24-31-40-54-48(52)42-45(33-26-11-8-2)34-27-12-9-3/h33,44-46H,2,7,9-10,12-25,27-32,34-43H2,1,3-6H3
• InChIKey: HGGGFQVGVZLPAK-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.24
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate?

The IUPAC name of 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate (CID 166667839) is 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate.

What is the SMILES notation for 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate?

The canonical SMILES for 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate is C=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC1(CCCCCCCCCCOC(=O)CC(C)CCCCC)OCC(CCN(C)C)O1.

What is the InChIKey of 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate?

The InChIKey is HGGGFQVGVZLPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87NO6/c1-7-10-25-32-44(4)41-47(51)53-39-30-23-19-15-13-17-21-28-36-49(55-43-46(56-49)35-38-50(5)6)37-29-22-18-14-16-20-24-31-40-54-48(52)42-45(33-26-11-8-2)34-27-12-9-3/h33,44-46H,2,7,9-10,12-25,27-32,34-43H2,1,3-6H3.

What are the key properties of 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate?

10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 786.24 g/mol, XLogP of 13.00, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).