2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid

C48H83NO5 — CID 164504719

About 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid

2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid (PubChem CID 164504719) has the molecular formula C48H83NO5 and a molecular weight of 754.19 g/mol. Its IUPAC name is 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid
• PubChem CID: 164504719
• Molecular Formula: C48H83NO5
• Molecular Weight: 754.19 g/mol
• Exact Mass: 753.63
• IUPAC Name: 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C(CCCCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C48H83NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-43-48(53)54-45(40-36-32-28-12-10-8-6-4-2)41-37-33-30-31-34-38-42-46(50)49-44-47(51)52/h6,8,12,14-15,17-18,28,36,40,45H,3-5,7,9-11,13,16,19-27,29-35,37-39,41-44H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,15-14-,18-17-,28-12-,40-36-
• InChIKey: ZOOJLDXBZYUHAX-XEUJVJTBSA-N
• XLogP: 14.01
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.19
LogP ≤ 5	14.01
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid?

The IUPAC name of 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid (CID 164504719) is 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid?

The canonical SMILES for 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid is CC/C=C\C/C=C\C/C=C\C(CCCCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid?

The InChIKey is ZOOJLDXBZYUHAX-XEUJVJTBSA-N. The full InChI is InChI=1S/C48H83NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-43-48(53)54-45(40-36-32-28-12-10-8-6-4-2)41-37-33-30-31-34-38-42-46(50)49-44-47(51)52/h6,8,12,14-15,17-18,28,36,40,45H,3-5,7,9-11,13,16,19-27,29-35,37-39,41-44H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,15-14-,18-17-,28-12-,40-36-.

What are the key properties of 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid?

2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid has a molecular weight of 754.19 g/mol, XLogP of 14.01, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(11Z,14Z,17Z)-10-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyicosa-11,14,17-trienoyl]amino]acetic acid is sourced from PubChem (CID 164504719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).