[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

C70H116O6 — CID 165186500

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (PubChem CID 165186500) has the molecular formula C70H116O6 and a molecular weight of 1053.69 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• PubChem CID: 165186500
• Molecular Formula: C70H116O6
• Molecular Weight: 1053.69 g/mol
• Exact Mass: 1052.88
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C70H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-38-40-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-41-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,23-28,31-34,37-38,42,45,67H,4-6,8-9,11-14,17,20-22,29-30,35-36,39-41,43-44,46-66H2,1-3H3/b10-7-,18-15-,19-16-,26-23-,27-24-,28-25-,33-31-,34-32-,38-37-,45-42-
• InChIKey: AXDYZHOPTNFPMM-MENDFQLKSA-N
• XLogP: 21.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.69
LogP ≤ 5	21.60
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)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (CID 165186500) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The InChIKey is AXDYZHOPTNFPMM-MENDFQLKSA-N. The full InChI is InChI=1S/C70H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-38-40-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-41-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,23-28,31-34,37-38,42,45,67H,4-6,8-9,11-14,17,20-22,29-30,35-36,39-41,43-44,46-66H2,1-3H3/b10-7-,18-15-,19-16-,26-23-,27-24-,28-25-,33-31-,34-32-,38-37-,45-42-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate has a molecular weight of 1053.69 g/mol, XLogP of 21.60, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is sourced from PubChem (CID 165186500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).