[3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C58H96O6 — CID 138126669

About [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 138126669) has the molecular formula C58H96O6 and a molecular weight of 889.40 g/mol. Its IUPAC name is [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 138126669
• Molecular Formula: C58H96O6
• Molecular Weight: 889.40 g/mol
• Exact Mass: 888.72
• IUPAC Name: [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-25-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25,28,31-33,35,39,42,55H,4-7,9-10,12-13,15,18,21-22,24,26-27,29-30,34,36-38,40-41,43-54H2,1-3H3/b11-8-,17-14-,19-16-,23-20-,28-25-,33-31-,35-32-,42-39-
• InChIKey: BHWKJVLHVHSXFA-BQQNCUPOSA-N
• XLogP: 17.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.40
LogP ≤ 5	17.37
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-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 138126669) is [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is BHWKJVLHVHSXFA-BQQNCUPOSA-N. The full InChI is InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-25-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25,28,31-33,35,39,42,55H,4-7,9-10,12-13,15,18,21-22,24,26-27,29-30,34,36-38,40-41,43-54H2,1-3H3/b11-8-,17-14-,19-16-,23-20-,28-25-,33-31-,35-32-,42-39-.

What are the key properties of [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 889.40 g/mol, XLogP of 17.37, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-heptadec-7-enoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 138126669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).