2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C64H123NO8 — CID 164505757

About 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164505757) has the molecular formula C64H123NO8 and a molecular weight of 1034.69 g/mol. Its IUPAC name is 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164505757
• Molecular Formula: C64H123NO8
• Molecular Weight: 1034.69 g/mol
• Exact Mass: 1033.92
• IUPAC Name: 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C64H123NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-61(66)71-58-60(59-72-64(63(68)69)70-57-56-65(3,4)5)73-62(67)55-53-51-49-47-45-43-41-39-37-34-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,60,64H,6-24,26,28-59H2,1-5H3/b27-25-
• InChIKey: ZQQARVBZFZQETP-RFBIWTDZSA-N
• XLogP: 17.58
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.69
LogP ≤ 5	17.58
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)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164505757) is 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZQQARVBZFZQETP-RFBIWTDZSA-N. The full InChI is InChI=1S/C64H123NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-61(66)71-58-60(59-72-64(63(68)69)70-57-56-65(3,4)5)73-62(67)55-53-51-49-47-45-43-41-39-37-34-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,60,64H,6-24,26,28-59H2,1-5H3/b27-25-.

What are the key properties of 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1034.69 g/mol, XLogP of 17.58, 60 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-tetracos-13-enoyl]oxy-3-triacontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164505757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).