[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate

C74H130O6 — CID 165201453

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate (PubChem CID 165201453) has the molecular formula C74H130O6 and a molecular weight of 1115.85 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
• PubChem CID: 165201453
• Molecular Formula: C74H130O6
• Molecular Weight: 1115.85 g/mol
• Exact Mass: 1114.99
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C74H130O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(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)68-65-62-59-56-53-50-46-28-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,28-30,46,48,51,57,60,71H,4-8,10-11,13-17,19-20,23-24,26-27,31-45,47,49-50,52-56,58-59,61-70H2,1-3H3/b12-9-,21-18-,25-22-,30-29-,46-28-,51-48-,60-57-
• InChIKey: DEHGQNOKHCKDRO-ZOICEECHSA-N
• XLogP: 23.83
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.85
LogP ≤ 5	23.83
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 [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate (CID 165201453) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The InChIKey is DEHGQNOKHCKDRO-ZOICEECHSA-N. The full InChI is InChI=1S/C74H130O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(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)68-65-62-59-56-53-50-46-28-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,28-30,46,48,51,57,60,71H,4-8,10-11,13-17,19-20,23-24,26-27,31-45,47,49-50,52-56,58-59,61-70H2,1-3H3/b12-9-,21-18-,25-22-,30-29-,46-28-,51-48-,60-57-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate has a molecular weight of 1115.85 g/mol, XLogP of 23.83, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate is sourced from PubChem (CID 165201453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).