[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate

C73H136O6 — CID 164502133

About [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate (PubChem CID 164502133) has the molecular formula C73H136O6 and a molecular weight of 1109.88 g/mol. Its IUPAC name is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate
• PubChem CID: 164502133
• Molecular Formula: C73H136O6
• Molecular Weight: 1109.88 g/mol
• Exact Mass: 1109.03
• IUPAC Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate
• SMILES: CCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-50-48-46-43-29-27-25-23-20-17-14-11-8-5-2/h12,15,17,20,25,27,70H,4-11,13-14,16,18-19,21-24,26,28-69H2,1-3H3/b15-12-,20-17-,27-25-
• InChIKey: ZJLWTWABWPZPKX-HNIDMHTKSA-N
• XLogP: 24.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.88
LogP ≤ 5	24.34
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate?

The IUPAC name of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate (CID 164502133) is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate.

What is the SMILES notation for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate?

The canonical SMILES for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate is CCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate?

The InChIKey is ZJLWTWABWPZPKX-HNIDMHTKSA-N. The full InChI is InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-50-48-46-43-29-27-25-23-20-17-14-11-8-5-2/h12,15,17,20,25,27,70H,4-11,13-14,16,18-19,21-24,26,28-69H2,1-3H3/b15-12-,20-17-,27-25-.

What are the key properties of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate?

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate has a molecular weight of 1109.88 g/mol, XLogP of 24.34, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] pentatriacontanoate is sourced from PubChem (CID 164502133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).