4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C46H85NO7 — CID 138142651

About 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 138142651) has the molecular formula C46H85NO7 and a molecular weight of 764.19 g/mol. Its IUPAC name is 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 138142651
• Molecular Formula: C46H85NO7
• Molecular Weight: 764.19 g/mol
• Exact Mass: 763.63
• IUPAC Name: 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C46H85NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-45(49)54-42(40-52-39-38-43(46(50)51)47(3,4)5)41-53-44(48)36-34-32-30-28-26-19-17-15-13-11-9-7-2/h15,17,21-22,42-43H,6-14,16,18-20,23-41H2,1-5H3/b17-15-,22-21-
• InChIKey: DFEJXEMMAPOMIR-RDTMPOLESA-N
• XLogP: 10.75
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.19
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 138142651) is 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is DFEJXEMMAPOMIR-RDTMPOLESA-N. The full InChI is InChI=1S/C46H85NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-45(49)54-42(40-52-39-38-43(46(50)51)47(3,4)5)41-53-44(48)36-34-32-30-28-26-19-17-15-13-11-9-7-2/h15,17,21-22,42-43H,6-14,16,18-20,23-41H2,1-5H3/b17-15-,22-21-.

What are the key properties of 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 764.19 g/mol, XLogP of 10.75, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 138142651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).