[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C71H118O6 — CID 165318216

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165318216) has the molecular formula C71H118O6 and a molecular weight of 1067.72 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165318216
• Molecular Formula: C71H118O6
• Molecular Weight: 1067.72 g/mol
• Exact Mass: 1066.89
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C71H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-64-70(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)65-62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-22,24-26,28-29,31-32,37,42,44,50,53,68H,4-7,9-10,13-14,16,18-19,23,27,30,33-36,38-41,43,45-49,51-52,54-67H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,25-22-,28-26-,31-29-,37-32-,44-42-,53-50-
• InChIKey: WUDZUNVEZJMBOB-ALBGHVMXSA-N
• XLogP: 21.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.72
LogP ≤ 5	21.99
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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165318216) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is WUDZUNVEZJMBOB-ALBGHVMXSA-N. The full InChI is InChI=1S/C71H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-64-70(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)65-62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-22,24-26,28-29,31-32,37,42,44,50,53,68H,4-7,9-10,13-14,16,18-19,23,27,30,33-36,38-41,43,45-49,51-52,54-67H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,25-22-,28-26-,31-29-,37-32-,44-42-,53-50-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 1067.72 g/mol, XLogP of 21.99, 57 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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165318216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).