(12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid

C46H72O4 — CID 138283618

About (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid

(12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid (PubChem CID 138283618) has the molecular formula C46H72O4 and a molecular weight of 689.08 g/mol. Its IUPAC name is (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid.

Molecular Properties

• Compound Name: (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid
• PubChem CID: 138283618
• Molecular Formula: C46H72O4
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.54
• IUPAC Name: (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCCCC(=O)O
• InChI: InChI=1S/C46H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-46(49)50-44(41-37-33-31-34-38-42-45(47)48)40-36-32-29-27-25-23-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,29,32,44H,3-4,9-10,15-16,19,22,27-28,30-31,33-43H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,32-29-
• InChIKey: VUEGNIMHTXIOPV-RQXAYPNNSA-N
• XLogP: 14.00
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.08
LogP ≤ 5	14.00
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 (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

The IUPAC name of (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid (CID 138283618) is (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid.

What is the SMILES notation for (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

The canonical SMILES for (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\CC)CCCCCCCC(=O)O.

What is the InChIKey of (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

The InChIKey is VUEGNIMHTXIOPV-RQXAYPNNSA-N. The full InChI is InChI=1S/C46H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-46(49)50-44(41-37-33-31-34-38-42-45(47)48)40-36-32-29-27-25-23-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,29,32,44H,3-4,9-10,15-16,19,22,27-28,30-31,33-43H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,32-29-.

What are the key properties of (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid?

(12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid has a molecular weight of 689.08 g/mol, XLogP of 14.00, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid is sourced from PubChem (CID 138283618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).