[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

C71H116O6 — CID 165307329

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (PubChem CID 165307329) has the molecular formula C71H116O6 and a molecular weight of 1065.70 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• PubChem CID: 165307329
• Molecular Formula: C71H116O6
• Molecular Weight: 1065.70 g/mol
• Exact Mass: 1064.88
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCC(=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\CC
• InChI: InChI=1S/C71H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-43-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-27,29-30,43,45,48,54,57,68H,4-6,13-15,22-24,28,31-42,44,46-47,49-53,55-56,58-67H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,30-29-,43-26-,48-45-,57-54-
• InChIKey: VCLGFDGOTXFLDI-XJDCQBLWSA-N
• XLogP: 21.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.70
LogP ≤ 5	21.77
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)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (CID 165307329) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCC(=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\CC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The InChIKey is VCLGFDGOTXFLDI-XJDCQBLWSA-N. The full InChI is InChI=1S/C71H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-43-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-27,29-30,43,45,48,54,57,68H,4-6,13-15,22-24,28,31-42,44,46-47,49-53,55-56,58-67H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,30-29-,43-26-,48-45-,57-54-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate has a molecular weight of 1065.70 g/mol, XLogP of 21.77, 56 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)-octadeca-9,12,15-trienoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate is sourced from PubChem (CID 165307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).