[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate

C70H120O6 — CID 165230435

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate (PubChem CID 165230435) has the molecular formula C70H120O6 and a molecular weight of 1057.72 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate
• PubChem CID: 165230435
• Molecular Formula: C70H120O6
• Molecular Weight: 1057.72 g/mol
• Exact Mass: 1056.91
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-38-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-37-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,37,40-41,46,49,55,58,67H,4-7,9-10,12-16,19,22-25,28,30-36,38-39,42-45,47-48,50-54,56-57,59-66H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,40-37-,41-27-,49-46-,58-55-
• InChIKey: IQDZMTBDMPBQHX-YMHHSZRTSA-N
• XLogP: 22.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.72
LogP ≤ 5	22.05
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 [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate (CID 165230435) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

The InChIKey is IQDZMTBDMPBQHX-YMHHSZRTSA-N. The full InChI is InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-38-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-37-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,37,40-41,46,49,55,58,67H,4-7,9-10,12-16,19,22-25,28,30-36,38-39,42-45,47-48,50-54,56-57,59-66H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,40-37-,41-27-,49-46-,58-55-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate has a molecular weight of 1057.72 g/mol, XLogP of 22.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165230435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).