[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate

C68H128O6 — CID 165317824

About [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate

[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165317824) has the molecular formula C68H128O6 and a molecular weight of 1041.77 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165317824
• Molecular Formula: C68H128O6
• Molecular Weight: 1041.77 g/mol
• Exact Mass: 1040.97
• IUPAC Name: [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-30-28-26-23-20-17-14-11-8-5-2/h21,24,29,31,65H,4-20,22-23,25-28,30,32-64H2,1-3H3/b24-21-,31-29-
• InChIKey: WSMZTPMFKZSWDE-HAVZPYTLSA-N
• XLogP: 22.61
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.77
LogP ≤ 5	22.61
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'}

Frequently Asked Questions

What is the IUPAC name of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165317824) is [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is WSMZTPMFKZSWDE-HAVZPYTLSA-N. The full InChI is InChI=1S/C68H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-30-28-26-23-20-17-14-11-8-5-2/h21,24,29,31,65H,4-20,22-23,25-28,30,32-64H2,1-3H3/b24-21-,31-29-.

What are the key properties of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate?

[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1041.77 g/mol, XLogP of 22.61, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165317824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).