[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

C57H96O6 — CID 138177463

About [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (PubChem CID 138177463) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• PubChem CID: 138177463
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• SMILES: CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C57H96O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h9,12,16,18-19,21,23,25,27,29-32,37,54H,4-8,10-11,13-15,17,20,22,24,26,28,33-36,38-53H2,1-3H3/b12-9-,19-16-,23-21-,27-25-,31-29-,32-30-,37-18-
• InChIKey: IJLHEBCVJDWQPX-QDZYVEOYSA-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-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The IUPAC name of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (CID 138177463) is [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

What is the SMILES notation for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The canonical SMILES for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The InChIKey is IJLHEBCVJDWQPX-QDZYVEOYSA-N. The full InChI is InChI=1S/C57H96O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h9,12,16,18-19,21,23,25,27,29-32,37,54H,4-8,10-11,13-15,17,20,22,24,26,28,33-36,38-53H2,1-3H3/b12-9-,19-16-,23-21-,27-25-,31-29-,32-30-,37-18-.

What are the key properties of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate 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-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138177463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).