[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C60H102O6 — CID 138252631

About [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138252631) has the molecular formula C60H102O6 and a molecular weight of 919.47 g/mol. Its IUPAC name is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138252631
• Molecular Formula: C60H102O6
• Molecular Weight: 919.47 g/mol
• Exact Mass: 918.77
• IUPAC Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26-27,29-32,34,57H,4-6,8-9,11-14,17,20-23,25,28,33,35-56H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,29-27-,32-30-,34-31-
• InChIKey: RIWJBPQURWCHOY-NVCVLTAFSA-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-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138252631) is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is RIWJBPQURWCHOY-NVCVLTAFSA-N. The full InChI is InChI=1S/C60H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26-27,29-32,34,57H,4-6,8-9,11-14,17,20-23,25,28,33,35-56H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,29-27-,32-30-,34-31-.

What are the key properties of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-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-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138252631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).