[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C60H102O6 — CID 138124520

About [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138124520) has the molecular formula C60H102O6 and a molecular weight of 919.47 g/mol. Its IUPAC name is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138124520
• Molecular Formula: C60H102O6
• Molecular Weight: 919.47 g/mol
• Exact Mass: 918.77
• IUPAC Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,18-25,27-30,33,57H,4-15,17,26,31-32,34-56H2,1-3H3/b19-16-,21-18-,23-20-,25-22-,27-24-,29-28-,33-30-
• InChIKey: BBCWRIHNGNNFFK-KFGPFEJDSA-N
• XLogP: 18.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.47
LogP ≤ 5	18.37
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 [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138124520) is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is BBCWRIHNGNNFFK-KFGPFEJDSA-N. The full InChI is InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,18-25,27-30,33,57H,4-15,17,26,31-32,34-56H2,1-3H3/b19-16-,21-18-,23-20-,25-22-,27-24-,29-28-,33-30-.

What are the key properties of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 919.47 g/mol, XLogP of 18.37, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138124520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).