[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C76H138O6 — CID 165220283

About [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 165220283) has the molecular formula C76H138O6 and a molecular weight of 1147.93 g/mol. Its IUPAC name is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• PubChem CID: 165220283
• Molecular Formula: C76H138O6
• Molecular Weight: 1147.93 g/mol
• Exact Mass: 1147.05
• IUPAC Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-41-34-32-29-26-23-20-17-14-11-8-5-2/h21-22,24-25,30-31,33,36-37,47,73H,4-20,23,26-29,32,34-35,38-46,48-72H2,1-3H3/b24-21-,25-22-,33-31-,37-36-,47-30-
• InChIKey: HBUYJSBSECAEIR-NMHSBAJXSA-N
• XLogP: 25.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.93
LogP ≤ 5	25.06
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)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The IUPAC name of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 165220283) is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

What is the SMILES notation for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The canonical SMILES for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The InChIKey is HBUYJSBSECAEIR-NMHSBAJXSA-N. The full InChI is InChI=1S/C76H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-41-34-32-29-26-23-20-17-14-11-8-5-2/h21-22,24-25,30-31,33,36-37,47,73H,4-20,23,26-29,32,34-35,38-46,48-72H2,1-3H3/b24-21-,25-22-,33-31-,37-36-,47-30-.

What are the key properties of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 1147.93 g/mol, XLogP of 25.06, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-tetracosanoyloxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 165220283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).