[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate

C69H126O6 — CID 165222625

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate (PubChem CID 165222625) has the molecular formula C69H126O6 and a molecular weight of 1051.76 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate
• PubChem CID: 165222625
• Molecular Formula: C69H126O6
• Molecular Weight: 1051.76 g/mol
• Exact Mass: 1050.96
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(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)63-60-57-54-51-48-45-42-39-30-28-26-23-20-17-14-11-8-5-2/h12,15,20-21,23-24,28,30,66H,4-11,13-14,16-19,22,25-27,29,31-65H2,1-3H3/b15-12-,23-20-,24-21-,30-28-
• InChIKey: HLDVTIVVKMAJEG-DEDGQWTOSA-N
• XLogP: 22.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.76
LogP ≤ 5	22.55
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate (CID 165222625) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate?

The InChIKey is HLDVTIVVKMAJEG-DEDGQWTOSA-N. The full InChI is InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(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)63-60-57-54-51-48-45-42-39-30-28-26-23-20-17-14-11-8-5-2/h12,15,20-21,23-24,28,30,66H,4-11,13-14,16-19,22,25-27,29,31-65H2,1-3H3/b15-12-,23-20-,24-21-,30-28-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate has a molecular weight of 1051.76 g/mol, XLogP of 22.55, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165222625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).