[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

C74H124O6 — CID 165289814

About [2-docosanoyloxy-3-[(Z)-heptadec-9-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)-heptadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (PubChem CID 165289814) has the molecular formula C74H124O6 and a molecular weight of 1109.80 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(Z)-heptadec-9-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)-heptadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• PubChem CID: 165289814
• Molecular Formula: C74H124O6
• Molecular Weight: 1109.80 g/mol
• Exact Mass: 1108.94
• IUPAC Name: [2-docosanoyloxy-3-[(Z)-heptadec-9-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)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-42-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,32-33,35-36,38-39,41,43,46,49,55,58,71H,4-6,8-9,11-15,17-18,20-23,26,29-31,34,37,40,42,44-45,47-48,50-54,56-57,59-70H2,1-3H3/b10-7-,19-16-,27-24-,28-25-,33-32-,36-35-,39-38-,43-41-,49-46-,58-55-
• InChIKey: RRGHEBXROMECCN-YMKHQXMISA-N
• XLogP: 23.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.80
LogP ≤ 5	23.16
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)-heptadec-9-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)-heptadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (CID 165289814) is [2-docosanoyloxy-3-[(Z)-heptadec-9-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)-heptadec-9-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)-heptadec-9-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)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(Z)-heptadec-9-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 RRGHEBXROMECCN-YMKHQXMISA-N. The full InChI is InChI=1S/C74H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-42-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,32-33,35-36,38-39,41,43,46,49,55,58,71H,4-6,8-9,11-15,17-18,20-23,26,29-31,34,37,40,42,44-45,47-48,50-54,56-57,59-70H2,1-3H3/b10-7-,19-16-,27-24-,28-25-,33-32-,36-35-,39-38-,43-41-,49-46-,58-55-.

What are the key properties of [2-docosanoyloxy-3-[(Z)-heptadec-9-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)-heptadec-9-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 1109.80 g/mol, XLogP of 23.16, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(Z)-heptadec-9-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 165289814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).