[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C64H100O6 — CID 138271922

About [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138271922) has the molecular formula C64H100O6 and a molecular weight of 965.50 g/mol. Its IUPAC name is [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138271922
• Molecular Formula: C64H100O6
• Molecular Weight: 965.50 g/mol
• Exact Mass: 964.75
• IUPAC Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C64H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-13,16-22,25-26,28-30,32,34,36,39,42,61H,4-6,14-15,23-24,27,31,33,35,37-38,40-41,43-60H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-,29-26-,32-30+,36-34-,42-39-
• InChIKey: UJVRQUWTIGDASC-JCJVJAGYSA-N
• XLogP: 18.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.50
LogP ≤ 5	18.81
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,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138271922) is [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is UJVRQUWTIGDASC-JCJVJAGYSA-N. The full InChI is InChI=1S/C64H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-13,16-22,25-26,28-30,32,34,36,39,42,61H,4-6,14-15,23-24,27,31,33,35,37-38,40-41,43-60H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-,29-26-,32-30+,36-34-,42-39-.

What are the key properties of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 965.50 g/mol, XLogP of 18.81, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138271922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).