[3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C61H90O6 — CID 138172230

About [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138172230) has the molecular formula C61H90O6 and a molecular weight of 919.39 g/mol. Its IUPAC name is [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138172230
• Molecular Formula: C61H90O6
• Molecular Weight: 919.39 g/mol
• Exact Mass: 918.67
• IUPAC Name: [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/C=C\C=C/CC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C61H90O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12-13,15-16,18-19,21-22,24-30,32-39,43,46,58H,4-6,8,11,14,17,20,23,31,40-42,44-45,47-57H2,1-3H3/b10-7-,12-9-,16-13-,18-15-,22-19-,24-21-,27-25-,28-26-,30-29+,33-32-,37-34-,38-35-,39-36-,46-43-
• InChIKey: HTIZTRYLLFQUFK-DPBNVJRYSA-N
• XLogP: 17.19
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.39
LogP ≤ 5	17.19
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 [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138172230) is [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/C=C\C=C/CC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is HTIZTRYLLFQUFK-DPBNVJRYSA-N. The full InChI is InChI=1S/C61H90O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12-13,15-16,18-19,21-22,24-30,32-39,43,46,58H,4-6,8,11,14,17,20,23,31,40-42,44-45,47-57H2,1-3H3/b10-7-,12-9-,16-13-,18-15-,22-19-,24-21-,27-25-,28-26-,30-29+,33-32-,37-34-,38-35-,39-36-,46-43-.

What are the key properties of [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

[3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 919.39 g/mol, XLogP of 17.19, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138172230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).