[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate

C64H114O6 — CID 138263741

About [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate

[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate (PubChem CID 138263741) has the molecular formula C64H114O6 and a molecular weight of 979.61 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 138263741
• Molecular Formula: C64H114O6
• Molecular Weight: 979.61 g/mol
• Exact Mass: 978.86
• IUPAC Name: [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• 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/h16,19,22,25,28,30-31,33,35-36,61H,4-15,17-18,20-21,23-24,26-27,29,32,34,37-60H2,1-3H3/b19-16-,25-22-,31-28-,35-30-,36-33-
• InChIKey: SQTCPIWKEMTUQF-PDRZBKFDSA-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,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate (CID 138263741) is [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is SQTCPIWKEMTUQF-PDRZBKFDSA-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/h16,19,22,25,28,30-31,33,35-36,61H,4-15,17-18,20-21,23-24,26-27,29,32,34,37-60H2,1-3H3/b19-16-,25-22-,31-28-,35-30-,36-33-.

What are the key properties of [1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate?

[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate 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,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 138263741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).