[2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate

C77H138O6 — CID 165254539

About [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate

[2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165254539) has the molecular formula C77H138O6 and a molecular weight of 1159.94 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165254539
• Molecular Formula: C77H138O6
• Molecular Weight: 1159.94 g/mol
• Exact Mass: 1159.05
• IUPAC Name: [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-43-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30-31,33,48,51,57,60,74H,4-8,10-11,13-17,19-20,22-26,28-29,32,34-47,49-50,52-56,58-59,61-73H2,1-3H3/b12-9-,21-18-,30-27-,33-31-,51-48-,60-57-
• InChIKey: MHLVTXDDYYBEIA-SXAXYVDHSA-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 [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate (CID 165254539) is [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate.

What is the SMILES notation for [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The canonical SMILES for [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The InChIKey is MHLVTXDDYYBEIA-SXAXYVDHSA-N. The full InChI is InChI=1S/C77H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-43-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30-31,33,48,51,57,60,74H,4-8,10-11,13-17,19-20,22-26,28-29,32,34-47,49-50,52-56,58-59,61-73H2,1-3H3/b12-9-,21-18-,30-27-,33-31-,51-48-,60-57-.

What are the key properties of [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate?

[2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate 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 [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165254539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).