[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate

C71H134O6 — CID 165293574

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

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate (PubChem CID 165293574) has the molecular formula C71H134O6 and a molecular weight of 1083.85 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate
• PubChem CID: 165293574
• Molecular Formula: C71H134O6
• Molecular Weight: 1083.85 g/mol
• Exact Mass: 1083.02
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H134O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-43-29-26-23-20-17-14-11-8-5-2/h20,23,29,43,68H,4-19,21-22,24-28,30-42,44-67H2,1-3H3/b23-20-,43-29-
• InChIKey: SGCKGNBUXNIFEN-WFOMEDNKSA-N
• XLogP: 23.78
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.85
LogP ≤ 5	23.78
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] hentriacontanoate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate (CID 165293574) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate.

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

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

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

The InChIKey is SGCKGNBUXNIFEN-WFOMEDNKSA-N. The full InChI is InChI=1S/C71H134O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-43-29-26-23-20-17-14-11-8-5-2/h20,23,29,43,68H,4-19,21-22,24-28,30-42,44-67H2,1-3H3/b23-20-,43-29-.

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

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate has a molecular weight of 1083.85 g/mol, XLogP of 23.78, 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] hentriacontanoate is sourced from PubChem (CID 165293574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).