[1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate

C71H132O6 — CID 165207285

About [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate

[1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 165207285) has the molecular formula C71H132O6 and a molecular weight of 1081.83 g/mol. Its IUPAC name is [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 165207285
• Molecular Formula: C71H132O6
• Molecular Weight: 1081.83 g/mol
• Exact Mass: 1081.00
• IUPAC Name: [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C71H132O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h22,25,31-34,68H,4-21,23-24,26-30,35-67H2,1-3H3/b25-22-,33-31-,34-32-
• InChIKey: FCDUGDXOCPGUNE-NAIXGDTPSA-N
• XLogP: 23.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.83
LogP ≤ 5	23.56
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 [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate (CID 165207285) is [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is FCDUGDXOCPGUNE-NAIXGDTPSA-N. The full InChI is InChI=1S/C71H132O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h22,25,31-34,68H,4-21,23-24,26-30,35-67H2,1-3H3/b25-22-,33-31-,34-32-.

What are the key properties of [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 1081.83 g/mol, XLogP of 23.56, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-icosanoyloxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165207285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).