[1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate

C58H98O6 — CID 138226216

About [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate

[1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate (PubChem CID 138226216) has the molecular formula C58H98O6 and a molecular weight of 891.42 g/mol. Its IUPAC name is [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate
• PubChem CID: 138226216
• Molecular Formula: C58H98O6
• Molecular Weight: 891.42 g/mol
• Exact Mass: 890.74
• IUPAC Name: [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27,31,33,35,38-39,42,55H,4-8,10-11,13-15,17,20,22-24,26,28-30,32,34,36-37,40-41,43-54H2,1-3H3/b12-9-,19-16-,21-18-,27-25-,33-31-,38-35-,42-39-
• InChIKey: OEWMZCJRONZDQY-VGCFCJGOSA-N
• XLogP: 17.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.42
LogP ≤ 5	17.59
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate?

The IUPAC name of [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate (CID 138226216) is [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate?

The InChIKey is OEWMZCJRONZDQY-VGCFCJGOSA-N. The full InChI is InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27,31,33,35,38-39,42,55H,4-8,10-11,13-15,17,20,22-24,26,28-30,32,34,36-37,40-41,43-54H2,1-3H3/b12-9-,19-16-,21-18-,27-25-,33-31-,38-35-,42-39-.

What are the key properties of [1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate?

[1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate has a molecular weight of 891.42 g/mol, XLogP of 17.59, 47 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)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 138226216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).