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

C46H83NO7 — CID 134767236

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

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134767236) has the molecular formula C46H83NO7 and a molecular weight of 762.17 g/mol. Its IUPAC name is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134767236
• Molecular Formula: C46H83NO7
• Molecular Weight: 762.17 g/mol
• Exact Mass: 761.62
• IUPAC Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C46H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-26-19-17-15-13-11-9-7-2/h18,20-24,42-43H,6-17,19,25-41H2,1-5H3/b20-18+,22-21+,24-23+
• InChIKey: SNCPDEWJWIEUNE-GGWCQPKDSA-N
• XLogP: 10.52
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.17
LogP ≤ 5	10.52
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134767236) is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

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

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

The InChIKey is SNCPDEWJWIEUNE-GGWCQPKDSA-N. The full InChI is InChI=1S/C46H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-26-19-17-15-13-11-9-7-2/h18,20-24,42-43H,6-17,19,25-41H2,1-5H3/b20-18+,22-21+,24-23+.

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

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 762.17 g/mol, XLogP of 10.52, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-pentadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134767236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).