[3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C72H128O6 — CID 165285406

About [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165285406) has the molecular formula C72H128O6 and a molecular weight of 1089.81 g/mol. Its IUPAC name is [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165285406
• Molecular Formula: C72H128O6
• Molecular Weight: 1089.81 g/mol
• Exact Mass: 1088.97
• IUPAC Name: [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-38-39-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h22-23,25-26,30-34,36,38,43,69H,4-21,24,27-29,35,37,39-42,44-68H2,1-3H3/b25-22-,26-23-,33-31-,34-32-,38-36-,43-30-
• InChIKey: RACZAGGXYCQNQC-QVHZCFHNSA-N
• XLogP: 23.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.81
LogP ≤ 5	23.28
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)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165285406) is [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is RACZAGGXYCQNQC-QVHZCFHNSA-N. The full InChI is InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-38-39-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h22-23,25-26,30-34,36,38,43,69H,4-21,24,27-29,35,37,39-42,44-68H2,1-3H3/b25-22-,26-23-,33-31-,34-32-,38-36-,43-30-.

What are the key properties of [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 1089.81 g/mol, XLogP of 23.28, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-nonadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165285406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).