4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C44H81NO7 — CID 134717812

About 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134717812) has the molecular formula C44H81NO7 and a molecular weight of 736.13 g/mol. Its IUPAC name is 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134717812
• Molecular Formula: C44H81NO7
• Molecular Weight: 736.13 g/mol
• Exact Mass: 735.60
• IUPAC Name: 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C44H81NO7/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,22,24,40-41H,6-15,17,19-21,23,25-39H2,1-5H3/b18-16+,24-22+
• InChIKey: AEBZIAYFGLLPMT-NMAHGJMWSA-N
• XLogP: 9.97
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.13
LogP ≤ 5	9.97
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-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134717812) is 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCC/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is AEBZIAYFGLLPMT-NMAHGJMWSA-N. The full InChI is InChI=1S/C44H81NO7/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,22,24,40-41H,6-15,17,19-21,23,25-39H2,1-5H3/b18-16+,24-22+.

What are the key properties of 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 736.13 g/mol, XLogP of 9.97, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-hexadec-7-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134717812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).