[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

C62H106O6 — CID 138201999

About [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (PubChem CID 138201999) has the molecular formula C62H106O6 and a molecular weight of 947.52 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• PubChem CID: 138201999
• Molecular Formula: C62H106O6
• Molecular Weight: 947.52 g/mol
• Exact Mass: 946.80
• IUPAC Name: [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• SMILES: CC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,25,28,30,32-35,59H,4-8,10-11,13-15,17,20,23-24,26-27,29,31,36-58H2,1-3H3/b12-9-,19-16-,21-18-,25-22-,30-28-,34-32-,35-33-
• InChIKey: LHLUBPIFMMTBDJ-RNSSNVKZSA-N
• XLogP: 19.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.52
LogP ≤ 5	19.15
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-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The IUPAC name of [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (CID 138201999) is [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The canonical SMILES for [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is CC/C=C\C/C=C\CCCCCCCCCC(=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-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The InChIKey is LHLUBPIFMMTBDJ-RNSSNVKZSA-N. The full InChI is InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,25,28,30,32-35,59H,4-8,10-11,13-15,17,20,23-24,26-27,29,31,36-58H2,1-3H3/b12-9-,19-16-,21-18-,25-22-,30-28-,34-32-,35-33-.

What are the key properties of [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate has a molecular weight of 947.52 g/mol, XLogP of 19.15, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).