12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid

C48H82O4 — CID 134733423

About 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid

12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid (PubChem CID 134733423) has the molecular formula C48H82O4 and a molecular weight of 723.18 g/mol. Its IUPAC name is 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid
• PubChem CID: 134733423
• Molecular Formula: C48H82O4
• Molecular Weight: 723.18 g/mol
• Exact Mass: 722.62
• IUPAC Name: 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C48H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-33-37-41-45-48(51)52-46(42-38-34-30-26-14-12-10-8-6-4-2)43-39-35-31-28-29-32-36-40-44-47(49)50/h5,7,11,13,16-17,19-20,22-23,25,27,46H,3-4,6,8-10,12,14-15,18,21,24,26,28-45H2,1-2H3,(H,49,50)/b7-5-,13-11-,17-16-,20-19-,23-22-,27-25-
• InChIKey: GRIRSCCNGLDUIF-ZUQDXNQYSA-N
• XLogP: 15.45
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.18
LogP ≤ 5	15.45
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 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid?

The IUPAC name of 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid (CID 134733423) is 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid.

What is the SMILES notation for 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid?

The canonical SMILES for 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O.

What is the InChIKey of 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid?

The InChIKey is GRIRSCCNGLDUIF-ZUQDXNQYSA-N. The full InChI is InChI=1S/C48H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-33-37-41-45-48(51)52-46(42-38-34-30-26-14-12-10-8-6-4-2)43-39-35-31-28-29-32-36-40-44-47(49)50/h5,7,11,13,16-17,19-20,22-23,25,27,46H,3-4,6,8-10,12,14-15,18,21,24,26,28-45H2,1-2H3,(H,49,50)/b7-5-,13-11-,17-16-,20-19-,23-22-,27-25-.

What are the key properties of 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid?

12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid has a molecular weight of 723.18 g/mol, XLogP of 15.45, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid is sourced from PubChem (CID 134733423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).