[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate

C74H128O6 — CID 165225963

About [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate

[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate (PubChem CID 165225963) has the molecular formula C74H128O6 and a molecular weight of 1113.83 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate
• PubChem CID: 165225963
• Molecular Formula: C74H128O6
• Molecular Weight: 1113.83 g/mol
• Exact Mass: 1112.97
• IUPAC Name: [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,31-32,34-35,37-38,40-41,71H,4-6,8-9,11-15,17-18,20,22-23,26,28-30,33,36,39,42-70H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,32-31-,35-34-,38-37-,41-40-
• InChIKey: HYISUZXGHREPQC-DJNNWDLASA-N
• XLogP: 23.61
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.83
LogP ≤ 5	23.61
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-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate?

The IUPAC name of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate (CID 165225963) is [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate?

The InChIKey is HYISUZXGHREPQC-DJNNWDLASA-N. The full InChI is InChI=1S/C74H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,31-32,34-35,37-38,40-41,71H,4-6,8-9,11-15,17-18,20,22-23,26,28-30,33,36,39,42-70H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,32-31-,35-34-,38-37-,41-40-.

What are the key properties of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate?

[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate has a molecular weight of 1113.83 g/mol, XLogP of 23.61, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate is sourced from PubChem (CID 165225963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).