21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid

C48H86O4 — CID 134733925

About 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid

21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid (PubChem CID 134733925) has the molecular formula C48H86O4 and a molecular weight of 727.21 g/mol. Its IUPAC name is 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
• PubChem CID: 134733925
• Molecular Formula: C48H86O4
• Molecular Weight: 727.21 g/mol
• Exact Mass: 726.65
• IUPAC Name: 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C48H86O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-41-45-48(51)52-46(42-4-2)43-39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-40-44-47(49)50/h8-9,11-12,14-15,20,23,46H,3-7,10,13,16-19,21-22,24-45H2,1-2H3,(H,49,50)/b9-8-,12-11-,15-14-,23-20-
• InChIKey: GWLYTNBEEPDTEW-NZJQZUTQSA-N
• XLogP: 15.90
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.21
LogP ≤ 5	15.90
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 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid?

The IUPAC name of 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid (CID 134733925) is 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid.

What is the SMILES notation for 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid?

The canonical SMILES for 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid?

The InChIKey is GWLYTNBEEPDTEW-NZJQZUTQSA-N. The full InChI is InChI=1S/C48H86O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-41-45-48(51)52-46(42-4-2)43-39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-40-44-47(49)50/h8-9,11-12,14-15,20,23,46H,3-7,10,13,16-19,21-22,24-45H2,1-2H3,(H,49,50)/b9-8-,12-11-,15-14-,23-20-.

What are the key properties of 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid?

21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid has a molecular weight of 727.21 g/mol, XLogP of 15.90, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid is sourced from PubChem (CID 134733925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).