[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate

C77H114O6 — CID 165301299

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate (PubChem CID 165301299) has the molecular formula C77H114O6 and a molecular weight of 1135.75 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate
• PubChem CID: 165301299
• Molecular Formula: C77H114O6
• Molecular Weight: 1135.75 g/mol
• Exact Mass: 1134.86
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-43-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-33,35-36,38-39,41-43,45,47-48,50-52,54-55,60,63,74H,4-6,13-15,22-24,29-30,34,37,40,44,46,49,53,56-59,61-62,64-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,36-35-,39-38-,42-41-,43-32-,47-45-,50-48-,54-51-,55-52-,63-60-
• InChIKey: UEOHXSJDKPTMAH-CJYTUOSJSA-N
• XLogP: 22.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.75
LogP ≤ 5	22.54
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 [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate (CID 165301299) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

The InChIKey is UEOHXSJDKPTMAH-CJYTUOSJSA-N. The full InChI is InChI=1S/C77H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-43-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-33,35-36,38-39,41-43,45,47-48,50-52,54-55,60,63,74H,4-6,13-15,22-24,29-30,34,37,40,44,46,49,53,56-59,61-62,64-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,36-35-,39-38-,42-41-,43-32-,47-45-,50-48-,54-51-,55-52-,63-60-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate has a molecular weight of 1135.75 g/mol, XLogP of 22.54, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoate is sourced from PubChem (CID 165301299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).