[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate

C67H124O6 — CID 165296518

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165296518) has the molecular formula C67H124O6 and a molecular weight of 1025.72 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165296518
• Molecular Formula: C67H124O6
• Molecular Weight: 1025.72 g/mol
• Exact Mass: 1024.94
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-42-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-23-20-17-14-11-8-5-2/h12,15,21,24,27-28,64H,4-11,13-14,16-20,22-23,25-26,29-63H2,1-3H3/b15-12-,24-21-,28-27-
• InChIKey: SRUIUWZYDQNMJL-QZNVRMRUSA-N
• XLogP: 22.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.72
LogP ≤ 5	22.00
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate (CID 165296518) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate?

The InChIKey is SRUIUWZYDQNMJL-QZNVRMRUSA-N. The full InChI is InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-42-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-23-20-17-14-11-8-5-2/h12,15,21,24,27-28,64H,4-11,13-14,16-20,22-23,25-26,29-63H2,1-3H3/b15-12-,24-21-,28-27-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate has a molecular weight of 1025.72 g/mol, XLogP of 22.00, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165296518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).