[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

C64H114O6 — CID 138136862

About [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (PubChem CID 138136862) has the molecular formula C64H114O6 and a molecular weight of 979.61 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• PubChem CID: 138136862
• Molecular Formula: C64H114O6
• Molecular Weight: 979.61 g/mol
• Exact Mass: 978.86
• IUPAC Name: [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C64H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h22,25,28,30-31,33-37,61H,4-21,23-24,26-27,29,32,38-60H2,1-3H3/b25-22-,31-28-,35-30-,36-33-,37-34-
• InChIKey: CNLRHLKKQJWHQE-IRXQLVNMSA-N
• XLogP: 20.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.61
LogP ≤ 5	20.38
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)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The IUPAC name of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate (CID 138136862) is [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The canonical SMILES for [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

The InChIKey is CNLRHLKKQJWHQE-IRXQLVNMSA-N. The full InChI is InChI=1S/C64H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h22,25,28,30-31,33-37,61H,4-21,23-24,26-27,29,32,38-60H2,1-3H3/b25-22-,31-28-,35-30-,36-33-,37-34-.

What are the key properties of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate?

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate has a molecular weight of 979.61 g/mol, XLogP of 20.38, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138136862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).