2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C50H95NO8 — CID 164504386

About 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164504386) has the molecular formula C50H95NO8 and a molecular weight of 838.31 g/mol. Its IUPAC name is 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164504386
• Molecular Formula: C50H95NO8
• Molecular Weight: 838.31 g/mol
• Exact Mass: 837.71
• IUPAC Name: 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C50H95NO8/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-48(53)59-46(45-58-50(49(54)55)56-43-42-51(3,4)5)44-57-47(52)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h22,24,46,50H,6-21,23,25-45H2,1-5H3/b24-22-
• InChIKey: ZNYCGKJYJOTOTC-GYHWCHFESA-N
• XLogP: 12.12
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.31
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164504386) is 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZNYCGKJYJOTOTC-GYHWCHFESA-N. The full InChI is InChI=1S/C50H95NO8/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-48(53)59-46(45-58-50(49(54)55)56-43-42-51(3,4)5)44-57-47(52)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h22,24,46,50H,6-21,23,25-45H2,1-5H3/b24-22-.

What are the key properties of 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 838.31 g/mol, XLogP of 12.12, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-henicos-11-enoyl]oxy-3-nonadecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164504386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).