[2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C70H126O6 — CID 165215548

About [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

[2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 165215548) has the molecular formula C70H126O6 and a molecular weight of 1063.77 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• PubChem CID: 165215548
• Molecular Formula: C70H126O6
• Molecular Weight: 1063.77 g/mol
• Exact Mass: 1062.96
• IUPAC Name: [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,29,31,33-34,67H,4-11,13-14,16-20,23,26-28,30,32,35-66H2,1-3H3/b15-12-,24-21-,25-22-,31-29-,34-33-
• InChIKey: GJACYMAYRLKEPU-DUZQQCNJSA-N
• XLogP: 22.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.77
LogP ≤ 5	22.72
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 [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The IUPAC name of [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 165215548) is [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

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

The canonical SMILES for [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The InChIKey is GJACYMAYRLKEPU-DUZQQCNJSA-N. The full InChI is InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,29,31,33-34,67H,4-11,13-14,16-20,23,26-28,30,32,35-66H2,1-3H3/b15-12-,24-21-,25-22-,31-29-,34-33-.

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

[2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 1063.77 g/mol, XLogP of 22.72, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 165215548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).