[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate

C72H120O6 — CID 164505963

About [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate

[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate (PubChem CID 164505963) has the molecular formula C72H120O6 and a molecular weight of 1081.75 g/mol. Its IUPAC name is [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate.

Molecular Properties

• Compound Name: [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
• PubChem CID: 164505963
• Molecular Formula: C72H120O6
• Molecular Weight: 1081.75 g/mol
• Exact Mass: 1080.91
• IUPAC Name: [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C72H120O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-38-39-41-42-44-46-48-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-49-47-45-43-40-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-32,34-35,40,69H,4-6,9,13-14,18,21-23,28-29,33,36-39,41-68H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,40-31-
• InChIKey: ZRASLFKIFIIBTO-CTRHBNAZSA-N
• XLogP: 22.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.75
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The IUPAC name of [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate (CID 164505963) is [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate.

What is the SMILES notation for [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The canonical SMILES for [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The InChIKey is ZRASLFKIFIIBTO-CTRHBNAZSA-N. The full InChI is InChI=1S/C72H120O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-38-39-41-42-44-46-48-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-49-47-45-43-40-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-32,34-35,40,69H,4-6,9,13-14,18,21-23,28-29,33,36-39,41-68H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,40-31-.

What are the key properties of [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate has a molecular weight of 1081.75 g/mol, XLogP of 22.38, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate is sourced from PubChem (CID 164505963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).