[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C60H102O6 — CID 165181052

About [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 165181052) has the molecular formula C60H102O6 and a molecular weight of 919.47 g/mol. Its IUPAC name is [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 165181052
• Molecular Formula: C60H102O6
• Molecular Weight: 919.47 g/mol
• Exact Mass: 918.77
• IUPAC Name: [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30,32,57H,4-6,9,12-15,18,21-24,29,31,33-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-30-
• InChIKey: ABIHZYKHJQIRRS-BWQGAKPSSA-N
• XLogP: 18.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.47
LogP ≤ 5	18.37
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 165181052) is [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is ABIHZYKHJQIRRS-BWQGAKPSSA-N. The full InChI is InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30,32,57H,4-6,9,12-15,18,21-24,29,31,33-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-30-.

What are the key properties of [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 919.47 g/mol, XLogP of 18.37, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 165181052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).