4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C46H81NO7 — CID 134745241

About 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134745241) has the molecular formula C46H81NO7 and a molecular weight of 760.15 g/mol. Its IUPAC name is 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134745241
• Molecular Formula: C46H81NO7
• Molecular Weight: 760.15 g/mol
• Exact Mass: 759.60
• IUPAC Name: 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC
• InChI: InChI=1S/C46H81NO7/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/h15,17-18,20-24,42-43H,6-14,16,19,25-41H2,1-5H3/b17-15+,20-18+,22-21+,24-23+
• InChIKey: KVAKURIRVISXAP-GXGZFSAWSA-N
• XLogP: 10.30
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.15
LogP ≤ 5	10.30
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134745241) is 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC.

What is the InChIKey of 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is KVAKURIRVISXAP-GXGZFSAWSA-N. The full InChI is InChI=1S/C46H81NO7/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/h15,17-18,20-24,42-43H,6-14,16,19,25-41H2,1-5H3/b17-15+,20-18+,22-21+,24-23+.

What are the key properties of 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 760.15 g/mol, XLogP of 10.30, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134745241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).