2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid

C44H78O4 — CID 134754467

About 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid

2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid (PubChem CID 134754467) has the molecular formula C44H78O4 and a molecular weight of 671.10 g/mol. Its IUPAC name is 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid.

Molecular Properties

• Compound Name: 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
• PubChem CID: 134754467
• Molecular Formula: C44H78O4
• Molecular Weight: 671.10 g/mol
• Exact Mass: 670.59
• IUPAC Name: 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C44H78O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43(45)48-42(44(46)47)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,25,27,42H,3-10,12,14-16,18,20-21,24,26,28-41H2,1-2H3,(H,46,47)/b13-11-,19-17-,23-22-,27-25-
• InChIKey: OBJOPXUOZYGNLZ-ZMRTXRNYSA-N
• XLogP: 14.34
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.10
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid?

The IUPAC name of 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid (CID 134754467) is 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid.

What is the SMILES notation for 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid?

The canonical SMILES for 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid?

The InChIKey is OBJOPXUOZYGNLZ-ZMRTXRNYSA-N. The full InChI is InChI=1S/C44H78O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43(45)48-42(44(46)47)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,25,27,42H,3-10,12,14-16,18,20-21,24,26,28-41H2,1-2H3,(H,46,47)/b13-11-,19-17-,23-22-,27-25-.

What are the key properties of 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid?

2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid has a molecular weight of 671.10 g/mol, XLogP of 14.34, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid is sourced from PubChem (CID 134754467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).