[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate

C61H98O6 — CID 138149197

About [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate (PubChem CID 138149197) 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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 138149197
• 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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• 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/h9-10,12-13,15-16,18-19,21-22,24-25,27,29,31,33,35,38,41,44,58H,4-8,11,14,17,20,23,26,28,30,32,34,36-37,39-40,42-43,45-57H2,1-3H3/b12-9-,13-10-,18-15-,19-16-,24-21-,25-22-,29-27-,33-31-,38-35-,44-41-
• InChIKey: DZMXUIXCBCOKDF-PAXUWUMDSA-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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate (CID 138149197) is [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is DZMXUIXCBCOKDF-PAXUWUMDSA-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/h9-10,12-13,15-16,18-19,21-22,24-25,27,29,31,33,35,38,41,44,58H,4-8,11,14,17,20,23,26,28,30,32,34,36-37,39-40,42-43,45-57H2,1-3H3/b12-9-,13-10-,18-15-,19-16-,24-21-,25-22-,29-27-,33-31-,38-35-,44-41-.

What are the key properties of [1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate?

[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate 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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 138149197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).