[2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C57H90O6 — CID 138195966

About [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138195966) has the molecular formula C57H90O6 and a molecular weight of 871.34 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138195966
• Molecular Formula: C57H90O6
• Molecular Weight: 871.34 g/mol
• Exact Mass: 870.67
• IUPAC Name: [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C57H90O6/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/h8,10-11,13,15-20,22,24-29,31,33,36,54H,4-7,9,12,14,21,23,30,32,34-35,37-53H2,1-3H3/b11-8-,13-10-,18-15-,19-16-,20-17-,24-22-,27-25-,28-26-,31-29-,36-33-
• InChIKey: KOTZPNNNIOAXMQ-NQJFOPSFSA-N
• XLogP: 16.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.34
LogP ≤ 5	16.53
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-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138195966) is [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is KOTZPNNNIOAXMQ-NQJFOPSFSA-N. The full InChI is InChI=1S/C57H90O6/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/h8,10-11,13,15-20,22,24-29,31,33,36,54H,4-7,9,12,14,21,23,30,32,34-35,37-53H2,1-3H3/b11-8-,13-10-,18-15-,19-16-,20-17-,24-22-,27-25-,28-26-,31-29-,36-33-.

What are the key properties of [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 871.34 g/mol, XLogP of 16.53, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138195966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).