[1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate

C61H100O6 — CID 138296343

About [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate

[1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 138296343) has the molecular formula C61H100O6 and a molecular weight of 929.46 g/mol. Its IUPAC name is [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 138296343
• Molecular Formula: C61H100O6
• Molecular Weight: 929.46 g/mol
• Exact Mass: 928.75
• IUPAC Name: [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24-29,32-33,35-36,38,42,45,58H,4-8,10-11,13-14,16-17,19-20,22-23,30-31,34,37,39-41,43-44,46-57H2,1-3H3/b12-9-,18-15-,24-21-,28-25-,29-26-,32-27-,36-33-,38-35-,45-42-
• InChIKey: XHZHFWDCRMHNKV-NTBXVGOXSA-N
• XLogP: 18.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.46
LogP ≤ 5	18.31
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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate (CID 138296343) is [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is XHZHFWDCRMHNKV-NTBXVGOXSA-N. The full InChI is InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24-29,32-33,35-36,38,42,45,58H,4-8,10-11,13-14,16-17,19-20,22-23,30-31,34,37,39-41,43-44,46-57H2,1-3H3/b12-9-,18-15-,24-21-,28-25-,29-26-,32-27-,36-33-,38-35-,45-42-.

What are the key properties of [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

[1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 929.46 g/mol, XLogP of 18.31, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 138296343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).