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

C69H122O6 — CID 165260403

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

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 165260403) has the molecular formula C69H122O6 and a molecular weight of 1047.73 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 165260403
• Molecular Formula: C69H122O6
• Molecular Weight: 1047.73 g/mol
• Exact Mass: 1046.92
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-37-39-41-44-47-50-53-56-59-62-68(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)63-60-57-54-51-48-45-42-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-26,29-32,66H,4-11,13-14,16-20,27-28,33-65H2,1-3H3/b15-12-,24-21-,25-22-,26-23-,31-29-,32-30-
• InChIKey: NEXWHCSRRKOLGF-NWEDCRRHSA-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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 165260403) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

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

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

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

The InChIKey is NEXWHCSRRKOLGF-NWEDCRRHSA-N. The full InChI is InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-37-39-41-44-47-50-53-56-59-62-68(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)63-60-57-54-51-48-45-42-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-26,29-32,66H,4-11,13-14,16-20,27-28,33-65H2,1-3H3/b15-12-,24-21-,25-22-,26-23-,31-29-,32-30-.

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

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate 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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 165260403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).