[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C57H98O6 — CID 138225807

About [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138225807) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138225807
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,22,24,26-31,54H,4-14,17,20-21,23,25,32-53H2,1-3H3/b18-15-,19-16-,24-22-,28-26-,30-27-,31-29-
• InChIKey: ODOYHRKJOWBBTB-RSFIGPHKSA-N
• XLogP: 17.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.40
LogP ≤ 5	17.43
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138225807) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is ODOYHRKJOWBBTB-RSFIGPHKSA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,22,24,26-31,54H,4-14,17,20-21,23,25,32-53H2,1-3H3/b18-15-,19-16-,24-22-,28-26-,30-27-,31-29-.

What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138225807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).