[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate

C70H120O6 — CID 165276108

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 165276108) has the molecular formula C70H120O6 and a molecular weight of 1057.72 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 165276108
• Molecular Formula: C70H120O6
• Molecular Weight: 1057.72 g/mol
• Exact Mass: 1056.91
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C70H120O6/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/h8,11,15,17-18,20,24,26-27,29-30,32-33,36,41,43,67H,4-7,9-10,12-14,16,19,21-23,25,28,31,34-35,37-40,42,44-66H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,29-26-,32-30-,36-33-,43-41-
• InChIKey: PPSXHCGPTSSWSL-YDZJMEJZSA-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 [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate (CID 165276108) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is PPSXHCGPTSSWSL-YDZJMEJZSA-N. The full InChI is InChI=1S/C70H120O6/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/h8,11,15,17-18,20,24,26-27,29-30,32-33,36,41,43,67H,4-7,9-10,12-14,16,19,21-23,25,28,31,34-35,37-40,42,44-66H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,29-26-,32-30-,36-33-,43-41-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate 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 [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165276108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).