[2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

C77H130O6 — CID 165197627

About [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

[2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (PubChem CID 165197627) has the molecular formula C77H130O6 and a molecular weight of 1151.88 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• PubChem CID: 165197627
• Molecular Formula: C77H130O6
• Molecular Weight: 1151.88 g/mol
• Exact Mass: 1150.99
• IUPAC Name: [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H130O6/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/h7,10,16,19,25,27-28,30,33-34,36-37,39-40,42,44,49,52,58,61,74H,4-6,8-9,11-15,17-18,20-24,26,29,31-32,35,38,41,43,45-48,50-51,53-57,59-60,62-73H2,1-3H3/b10-7-,19-16-,28-25-,30-27-,34-33-,37-36-,40-39-,44-42-,52-49-,61-58-
• InChIKey: CPIXMWBKPLLJQU-NMVHGFKJSA-N
• XLogP: 24.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.88
LogP ≤ 5	24.33
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-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The IUPAC name of [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (CID 165197627) is [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

What is the SMILES notation for [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The canonical SMILES for [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The InChIKey is CPIXMWBKPLLJQU-NMVHGFKJSA-N. The full InChI is InChI=1S/C77H130O6/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/h7,10,16,19,25,27-28,30,33-34,36-37,39-40,42,44,49,52,58,61,74H,4-6,8-9,11-15,17-18,20-24,26,29,31-32,35,38,41,43,45-48,50-51,53-57,59-60,62-73H2,1-3H3/b10-7-,19-16-,28-25-,30-27-,34-33-,37-36-,40-39-,44-42-,52-49-,61-58-.

What are the key properties of [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

[2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate has a molecular weight of 1151.88 g/mol, XLogP of 24.33, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is sourced from PubChem (CID 165197627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).