[2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium

C27H44NO4+ — CID 118562748

About [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium

[2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium (PubChem CID 118562748) has the molecular formula C27H44NO4+ and a molecular weight of 446.65 g/mol. Its IUPAC name is [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium
• PubChem CID: 118562748
• Molecular Formula: C27H44NO4+
• Molecular Weight: 446.65 g/mol
• Exact Mass: 446.33
• IUPAC Name: [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)CC(O)C[N+](C)(C)C
• InChI: InChI=1S/C27H44NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(30)32-27(31)23-25(29)24-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25,29H,5,8,11,14,17,20-24H2,1-4H3/q+1/b7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: SVGVXIGCXBYVGL-WMPRHZDHSA-N
• XLogP: 5.44
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium?

The IUPAC name of [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium (CID 118562748) is [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium.

What is the SMILES notation for [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium?

The canonical SMILES for [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)CC(O)C[N+](C)(C)C.

What is the InChIKey of [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium?

The InChIKey is SVGVXIGCXBYVGL-WMPRHZDHSA-N. The full InChI is InChI=1S/C27H44NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(30)32-27(31)23-25(29)24-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25,29H,5,8,11,14,17,20-24H2,1-4H3/q+1/b7-6-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium?

[2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium has a molecular weight of 446.65 g/mol, XLogP of 5.44, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 118562748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).