4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C34H55NO6 — CID 134771887

About 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134771887) has the molecular formula C34H55NO6 and a molecular weight of 573.82 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134771887
• Molecular Formula: C34H55NO6
• Molecular Weight: 573.82 g/mol
• Exact Mass: 573.40
• IUPAC Name: 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C
• InChI: InChI=1S/C34H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)41-30-31(36)29-40-28-27-32(34(38)39)35(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,31-32,36H,5,8,11,14,17,20,23-30H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+
• InChIKey: UWDHXKMEWSJGJB-BUHCESQUSA-N
• XLogP: 5.38
• TPSA: 95.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.82
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134771887) is 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C.

What is the InChIKey of 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is UWDHXKMEWSJGJB-BUHCESQUSA-N. The full InChI is InChI=1S/C34H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)41-30-31(36)29-40-28-27-32(34(38)39)35(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,31-32,36H,5,8,11,14,17,20,23-30H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+,22-21+.

What are the key properties of 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 573.82 g/mol, XLogP of 5.38, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134771887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).