[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate

C71H112O6 — CID 165196461

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate (PubChem CID 165196461) has the molecular formula C71H112O6 and a molecular weight of 1061.67 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate
• PubChem CID: 165196461
• Molecular Formula: C71H112O6
• Molecular Weight: 1061.67 g/mol
• Exact Mass: 1060.85
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-46-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-23-20-17-14-11-8-5-2/h7,9-12,14,16,18-21,23,25-26,28-29,31-32,34-35,37-38,46,50,56,59,68H,4-6,8,13,15,17,22,24,27,30,33,36,39-45,47-49,51-55,57-58,60-67H2,1-3H3/b10-7-,12-9-,14-11-,19-16-,21-18-,23-20-,26-25-,29-28-,32-31-,35-34-,38-37-,50-46-,59-56-
• InChIKey: CKYBONRWCLZOHS-DTVANZGWSA-N
• XLogP: 21.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.67
LogP ≤ 5	21.32
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate (CID 165196461) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate?

The InChIKey is CKYBONRWCLZOHS-DTVANZGWSA-N. The full InChI is InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-46-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-23-20-17-14-11-8-5-2/h7,9-12,14,16,18-21,23,25-26,28-29,31-32,34-35,37-38,46,50,56,59,68H,4-6,8,13,15,17,22,24,27,30,33,36,39-45,47-49,51-55,57-58,60-67H2,1-3H3/b10-7-,12-9-,14-11-,19-16-,21-18-,23-20-,26-25-,29-28-,32-31-,35-34-,38-37-,50-46-,59-56-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate has a molecular weight of 1061.67 g/mol, XLogP of 21.32, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoate is sourced from PubChem (CID 165196461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).