[1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C62H100O6 — CID 138158032

About [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138158032) has the molecular formula C62H100O6 and a molecular weight of 941.48 g/mol. Its IUPAC name is [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138158032
• Molecular Formula: C62H100O6
• Molecular Weight: 941.48 g/mol
• Exact Mass: 940.75
• IUPAC Name: [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C62H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,25-26,28-31,33-35,37-38,40,44,47,59H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,27,32,36,39,41-43,45-46,48-58H2,1-3H3/b10-7-,16-13-,22-19-,28-25-,29-26-,33-30-,34-31+,38-35-,40-37-,47-44-
• InChIKey: GAWHMSCADPXWIR-BKQBEEEFSA-N
• XLogP: 18.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.48
LogP ≤ 5	18.48
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 [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138158032) is [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is GAWHMSCADPXWIR-BKQBEEEFSA-N. The full InChI is InChI=1S/C62H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,25-26,28-31,33-35,37-38,40,44,47,59H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,27,32,36,39,41-43,45-46,48-58H2,1-3H3/b10-7-,16-13-,22-19-,28-25-,29-26-,33-30-,34-31+,38-35-,40-37-,47-44-.

What are the key properties of [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 941.48 g/mol, XLogP of 18.48, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138158032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).