[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate

C64H120O6 — CID 165225566

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate (PubChem CID 165225566) has the molecular formula C64H120O6 and a molecular weight of 985.66 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate
• PubChem CID: 165225566
• Molecular Formula: C64H120O6
• Molecular Weight: 985.66 g/mol
• Exact Mass: 984.91
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h20,23,29,31,61H,4-19,21-22,24-28,30,32-60H2,1-3H3/b23-20-,31-29-
• InChIKey: HWRRBDGAYVYRIE-DBYZTLKJSA-N
• XLogP: 21.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.66
LogP ≤ 5	21.05
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate (CID 165225566) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

The InChIKey is HWRRBDGAYVYRIE-DBYZTLKJSA-N. The full InChI is InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h20,23,29,31,61H,4-19,21-22,24-28,30,32-60H2,1-3H3/b23-20-,31-29-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate has a molecular weight of 985.66 g/mol, XLogP of 21.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate is sourced from PubChem (CID 165225566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).