[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate

C72H136O6 — CID 165295727

About [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate (PubChem CID 165295727) has the molecular formula C72H136O6 and a molecular weight of 1097.87 g/mol. Its IUPAC name is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate
• PubChem CID: 165295727
• Molecular Formula: C72H136O6
• Molecular Weight: 1097.87 g/mol
• Exact Mass: 1097.03
• IUPAC Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H136O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-65-71(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)66-63-60-57-54-51-48-45-41-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,69H,4-16,18-19,21-25,27-28,30-68H2,1-3H3/b20-17-,29-26-
• InChIKey: SONJMVILNBLIKS-ULSWSFLHSA-N
• XLogP: 24.17
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.87
LogP ≤ 5	24.17
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)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate?

The IUPAC name of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate (CID 165295727) is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate.

What is the SMILES notation for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate?

The canonical SMILES for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate?

The InChIKey is SONJMVILNBLIKS-ULSWSFLHSA-N. The full InChI is InChI=1S/C72H136O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-65-71(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)66-63-60-57-54-51-48-45-41-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,69H,4-16,18-19,21-25,27-28,30-68H2,1-3H3/b20-17-,29-26-.

What are the key properties of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate?

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate has a molecular weight of 1097.87 g/mol, XLogP of 24.17, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecanoyloxypropyl] hentriacontanoate is sourced from PubChem (CID 165295727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).