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

C62H94O6 — CID 138131826

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

2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138131826) has the molecular formula C62H94O6 and a molecular weight of 935.43 g/mol. Its IUPAC name is 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138131826
• Molecular Formula: C62H94O6
• Molecular Weight: 935.43 g/mol
• Exact Mass: 934.71
• IUPAC Name: 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (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)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-13,16-22,25-32,35-36,38-39,41,59H,4-7,14-15,23-24,33-34,37,40,42-58H2,1-3H3/b11-8-,12-9-,13-10-,19-16-,20-17-,21-18-,25-22-,29-26-,30-27-,31-28-,35-32-,39-36-,41-38-
• InChIKey: BXVMICJYSPQQBB-UFAGNIGTSA-N
• XLogP: 17.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.43
LogP ≤ 5	17.81
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 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138131826) is 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

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

The canonical SMILES for 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (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)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

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

The InChIKey is BXVMICJYSPQQBB-UFAGNIGTSA-N. The full InChI is InChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-13,16-22,25-32,35-36,38-39,41,59H,4-7,14-15,23-24,33-34,37,40,42-58H2,1-3H3/b11-8-,12-9-,13-10-,19-16-,20-17-,21-18-,25-22-,29-26-,30-27-,31-28-,35-32-,39-36-,41-38-.

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

2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 935.43 g/mol, XLogP of 17.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxy]propyl (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138131826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).