[3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate

C77H144O6 — CID 165332652

About [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate

[3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate (PubChem CID 165332652) has the molecular formula C77H144O6 and a molecular weight of 1165.99 g/mol. Its IUPAC name is [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate
• PubChem CID: 165332652
• Molecular Formula: C77H144O6
• Molecular Weight: 1165.99 g/mol
• Exact Mass: 1165.10
• IUPAC Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H144O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h23-24,26-27,31,33,74H,4-22,25,28-30,32,34-73H2,1-3H3/b26-23-,27-24-,33-31-
• InChIKey: YZRRGRWUEWFGED-XMUALZKGSA-N
• XLogP: 25.90
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 70
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.99
LogP ≤ 5	25.90
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)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate?

The IUPAC name of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate (CID 165332652) is [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate?

The InChIKey is YZRRGRWUEWFGED-XMUALZKGSA-N. The full InChI is InChI=1S/C77H144O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h23-24,26-27,31,33,74H,4-22,25,28-30,32,34-73H2,1-3H3/b26-23-,27-24-,33-31-.

What are the key properties of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate?

[3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate has a molecular weight of 1165.99 g/mol, XLogP of 25.90, 70 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165332652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).