4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C35H59NO6 — CID 134719720

About 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134719720) has the molecular formula C35H59NO6 and a molecular weight of 589.86 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134719720
• Molecular Formula: C35H59NO6
• Molecular Weight: 589.86 g/mol
• Exact Mass: 589.43
• IUPAC Name: 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C
• InChI: InChI=1S/C35H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(38)42-31-32(37)30-41-29-28-33(35(39)40)36(2,3)4/h6-7,9-10,12-13,15-16,18-19,32-33,37H,5,8,11,14,17,20-31H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+
• InChIKey: AVYALNACNSXGQG-GUTOPQIJSA-N
• XLogP: 5.99
• TPSA: 95.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.86
LogP ≤ 5	5.99
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-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134719720) is 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C.

What is the InChIKey of 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is AVYALNACNSXGQG-GUTOPQIJSA-N. The full InChI is InChI=1S/C35H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(38)42-31-32(37)30-41-29-28-33(35(39)40)36(2,3)4/h6-7,9-10,12-13,15-16,18-19,32-33,37H,5,8,11,14,17,20-31H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+.

What are the key properties of 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 589.86 g/mol, XLogP of 5.99, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134719720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).