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

C28H48NO4+ — CID 145050967

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

[2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane (PubChem CID 145050967) has the molecular formula C28H48NO4+ and a molecular weight of 462.70 g/mol. Its IUPAC name is [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane.

Molecular Properties

• Compound Name: [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane
• PubChem CID: 145050967
• Molecular Formula: C28H48NO4+
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.36
• IUPAC Name: [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)CC(O)C[NH2+]C.CCC
• InChI: InChI=1S/C25H39NO4.C3H8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)30-25(29)21-23(27)22-26-2;1-3-2/h4-5,7-8,10-11,13-14,16-17,23,26-27H,3,6,9,12,15,18-22H2,1-2H3;3H2,1-2H3/p+1/b5-4-,8-7-,11-10-,14-13-,17-16-
• InChIKey: SFMJNMKLCKYGEU-BOBSZOFMSA-O
• XLogP: 5.34
• TPSA: 80.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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'}

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]-methylazanium;propane?

The IUPAC name of [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane (CID 145050967) is [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane.

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

The canonical SMILES for [2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(=O)CC(O)C[NH2+]C.CCC.

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

The InChIKey is SFMJNMKLCKYGEU-BOBSZOFMSA-O. The full InChI is InChI=1S/C25H39NO4.C3H8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)30-25(29)21-23(27)22-26-2;1-3-2/h4-5,7-8,10-11,13-14,16-17,23,26-27H,3,6,9,12,15,18-22H2,1-2H3;3H2,1-2H3/p+1/b5-4-,8-7-,11-10-,14-13-,17-16-;.

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

[2-hydroxy-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-4-oxobutyl]-methylazanium;propane has a molecular weight of 462.70 g/mol, XLogP of 5.34, 17 rotatable bonds, 2 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]-methylazanium;propane is sourced from PubChem (CID 145050967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).