[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C61H98O6 — CID 138311847

About [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138311847) has the molecular formula C61H98O6 and a molecular weight of 927.45 g/mol. Its IUPAC name is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138311847
• Molecular Formula: C61H98O6
• Molecular Weight: 927.45 g/mol
• Exact Mass: 926.74
• IUPAC Name: [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,24-27,30,32,36,38-39,58H,4-6,9,12-14,22-23,28-29,31,33-35,37,40-57H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,38-21-,39-36-
• InChIKey: ZEBJTJJSHJBDGJ-VMHKRUDLSA-N
• XLogP: 18.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.45
LogP ≤ 5	18.09
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,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138311847) is [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-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)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is ZEBJTJJSHJBDGJ-VMHKRUDLSA-N. The full InChI is InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,24-27,30,32,36,38-39,58H,4-6,9,12-14,22-23,28-29,31,33-35,37,40-57H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,38-21-,39-36-.

What are the key properties of [1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 927.45 g/mol, XLogP of 18.09, 47 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,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138311847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).