[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate

C66H108O6 — CID 138312049

About [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate (PubChem CID 138312049) has the molecular formula C66H108O6 and a molecular weight of 997.58 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• PubChem CID: 138312049
• Molecular Formula: C66H108O6
• Molecular Weight: 997.58 g/mol
• Exact Mass: 996.81
• IUPAC Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• 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\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C66H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,32-35,40-41,43-44,63H,4-6,8,11,13-15,17,20,22-24,26,29,31,36-39,42,45-62H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,34-32-,35-33-,43-40-,44-41-
• InChIKey: ZETQLXVXCPNRJE-KVVCLNIRSA-N
• XLogP: 20.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.58
LogP ≤ 5	20.04
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 [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The IUPAC name of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate (CID 138312049) is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The canonical SMILES for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate 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\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The InChIKey is ZETQLXVXCPNRJE-KVVCLNIRSA-N. The full InChI is InChI=1S/C66H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,32-35,40-41,43-44,63H,4-6,8,11,13-15,17,20,22-24,26,29,31,36-39,42,45-62H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,34-32-,35-33-,43-40-,44-41-.

What are the key properties of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate has a molecular weight of 997.58 g/mol, XLogP of 20.04, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate is sourced from PubChem (CID 138312049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).