[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

C75H124O6 — CID 165248844

About [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (PubChem CID 165248844) has the molecular formula C75H124O6 and a molecular weight of 1121.81 g/mol. Its IUPAC name is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• PubChem CID: 165248844
• Molecular Formula: C75H124O6
• Molecular Weight: 1121.81 g/mol
• Exact Mass: 1120.94
• IUPAC Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-43-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-28,31-32,34-35,49,52,58,61,72H,4-6,8,11,13-15,22-24,29-30,33,36-48,50-51,53-57,59-60,62-71H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,52-49-,61-58-
• InChIKey: LKWQUGOFZDFPEP-LFHPUADSSA-N
• XLogP: 23.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.81
LogP ≤ 5	23.33
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The IUPAC name of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (CID 165248844) is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

What is the SMILES notation for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The canonical SMILES for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The InChIKey is LKWQUGOFZDFPEP-LFHPUADSSA-N. The full InChI is InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-43-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-28,31-32,34-35,49,52,58,61,72H,4-6,8,11,13-15,22-24,29-30,33,36-48,50-51,53-57,59-60,62-71H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,52-49-,61-58-.

What are the key properties of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate has a molecular weight of 1121.81 g/mol, XLogP of 23.33, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is sourced from PubChem (CID 165248844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).