[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate

C61H98O6 — CID 138253162

About [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138253162) has the molecular formula C61H98O6 and a molecular weight of 927.45 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138253162
• Molecular Formula: C61H98O6
• Molecular Weight: 927.45 g/mol
• Exact Mass: 926.74
• IUPAC Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h9-10,12-13,15-16,18-19,21-22,24-25,27-34,58H,4-8,11,14,17,20,23,26,35-57H2,1-3H3/b12-9-,13-10-,18-15-,19-16-,24-21-,25-22-,29-27-,30-28-,33-31-,34-32-
• InChIKey: RKMQWWXDMPCLPK-IOQBMSNNSA-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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138253162) is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is RKMQWWXDMPCLPK-IOQBMSNNSA-N. The full InChI is InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h9-10,12-13,15-16,18-19,21-22,24-25,27-34,58H,4-8,11,14,17,20,23,26,35-57H2,1-3H3/b12-9-,13-10-,18-15-,19-16-,24-21-,25-22-,29-27-,30-28-,33-31-,34-32-.

What are the key properties of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate 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-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138253162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).