3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate

C31H49NO4 — CID 156962547

About 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962547) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
• PubChem CID: 156962547
• Molecular Formula: C31H49NO4
• Molecular Weight: 499.74 g/mol
• Exact Mass: 499.37
• IUPAC Name: 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
• InChI: InChI=1S/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+
• InChIKey: IFDZWUCFCCROPG-BUHCESQUSA-N
• XLogP: 6.00
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?

The IUPAC name of 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962547) is 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?

The canonical SMILES for 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.

What is the InChIKey of 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?

The InChIKey is IFDZWUCFCCROPG-BUHCESQUSA-N. The full InChI is InChI=1S/C31H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+.

What are the key properties of 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate?

3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 499.74 g/mol, XLogP of 6.00, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).