[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate

C77H138O6 — CID 165302321

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate (PubChem CID 165302321) has the molecular formula C77H138O6 and a molecular weight of 1159.94 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
• PubChem CID: 165302321
• Molecular Formula: C77H138O6
• Molecular Weight: 1159.94 g/mol
• Exact Mass: 1159.05
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H138O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-41-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-26,29-32,74H,4-11,13-14,16-20,27-28,33-73H2,1-3H3/b15-12-,24-21-,25-22-,26-23-,31-29-,32-30-
• InChIKey: UIPUUSGMUGJXEI-NWEDCRRHSA-N
• XLogP: 25.23
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.94
LogP ≤ 5	25.23
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-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate (CID 165302321) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The InChIKey is UIPUUSGMUGJXEI-NWEDCRRHSA-N. The full InChI is InChI=1S/C77H138O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-41-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-26,29-32,74H,4-11,13-14,16-20,27-28,33-73H2,1-3H3/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-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate has a molecular weight of 1159.94 g/mol, XLogP of 25.23, 67 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-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate is sourced from PubChem (CID 165302321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).