[3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C69H122O6 — CID 165195048

About [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 165195048) has the molecular formula C69H122O6 and a molecular weight of 1047.73 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• PubChem CID: 165195048
• Molecular Formula: C69H122O6
• Molecular Weight: 1047.73 g/mol
• Exact Mass: 1046.92
• IUPAC Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-28-26-23-20-17-14-11-8-5-2/h17,20-22,24-26,28-30,32-33,66H,4-16,18-19,23,27,31,34-65H2,1-3H3/b20-17-,24-21-,25-22-,28-26-,30-29-,33-32-
• InChIKey: CFIIIZKGIBGIBJ-JATADJSUSA-N
• XLogP: 22.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.73
LogP ≤ 5	22.11
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-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 165195048) is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

What is the SMILES notation for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The canonical SMILES for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The InChIKey is CFIIIZKGIBGIBJ-JATADJSUSA-N. The full InChI is InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-28-26-23-20-17-14-11-8-5-2/h17,20-22,24-26,28-30,32-33,66H,4-16,18-19,23,27,31,34-65H2,1-3H3/b20-17-,24-21-,25-22-,28-26-,30-29-,33-32-.

What are the key properties of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 1047.73 g/mol, XLogP of 22.11, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 165195048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).