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

C72H134O6 — CID 165194329

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

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165194329) has the molecular formula C72H134O6 and a molecular weight of 1095.86 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165194329
• Molecular Formula: C72H134O6
• Molecular Weight: 1095.86 g/mol
• Exact Mass: 1095.02
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C72H134O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h20,23,29-31,44,69H,4-19,21-22,24-28,32-43,45-68H2,1-3H3/b23-20-,31-30-,44-29-
• InChIKey: CCNHMADVZKQMPC-KKBUGHJOSA-N
• XLogP: 23.95
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.86
LogP ≤ 5	23.95
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)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate (CID 165194329) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate.

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

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

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

The InChIKey is CCNHMADVZKQMPC-KKBUGHJOSA-N. The full InChI is InChI=1S/C72H134O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h20,23,29-31,44,69H,4-19,21-22,24-28,32-43,45-68H2,1-3H3/b23-20-,31-30-,44-29-.

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

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate has a molecular weight of 1095.86 g/mol, XLogP of 23.95, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165194329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).