[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate

C57H96O6 — CID 138244692

About [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate

[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate (PubChem CID 138244692) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate
• PubChem CID: 138244692
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24,26,30,32,34,38,41,54H,4-6,8-9,11-14,17,20,22-23,25,27-29,31,33,35-37,39-40,42-53H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,32-30-,34-21-,41-38-
• InChIKey: QKCZYXCNRDTSAU-FUXKVSTBSA-N
• XLogP: 17.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.39
LogP ≤ 5	17.20
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,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate?

The IUPAC name of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate (CID 138244692) is [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate?

The InChIKey is QKCZYXCNRDTSAU-FUXKVSTBSA-N. The full InChI is InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24,26,30,32,34,38,41,54H,4-6,8-9,11-14,17,20,22-23,25,27-29,31,33,35-37,39-40,42-53H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,32-30-,34-21-,41-38-.

What are the key properties of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate?

[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate has a molecular weight of 877.39 g/mol, XLogP of 17.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 138244692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).