[1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C75H124O6 — CID 165182277

About [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165182277) has the molecular formula C75H124O6 and a molecular weight of 1121.81 g/mol. Its IUPAC name is [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165182277
• Molecular Formula: C75H124O6
• Molecular Weight: 1121.81 g/mol
• Exact Mass: 1120.94
• IUPAC Name: [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-27,30-33,36,38,49,52,58,61,72H,4-6,8,11,13-15,17,20,22,24,28-29,34-35,37,39-48,50-51,53-57,59-60,62-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,27-25-,32-30-,33-31-,38-36-,52-49-,61-58-
• InChIKey: AGHPEICXDRZTSO-YVUOGNOSSA-N
• XLogP: 23.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.81
LogP ≤ 5	23.33
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 [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165182277) is [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is AGHPEICXDRZTSO-YVUOGNOSSA-N. The full InChI is InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-27,30-33,36,38,49,52,58,61,72H,4-6,8,11,13-15,17,20,22,24,28-29,34-35,37,39-48,50-51,53-57,59-60,62-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,27-25-,32-30-,33-31-,38-36-,52-49-,61-58-.

What are the key properties of [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1121.81 g/mol, XLogP of 23.33, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165182277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).