[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate

C75H138O6 — CID 165275133

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate (PubChem CID 165275133) has the molecular formula C75H138O6 and a molecular weight of 1135.92 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate
• PubChem CID: 165275133
• Molecular Formula: C75H138O6
• Molecular Weight: 1135.92 g/mol
• Exact Mass: 1135.05
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C75H138O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-44-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-32-29-26-23-20-17-14-11-8-5-2/h21,24,29-34,72H,4-20,22-23,25-28,35-71H2,1-3H3/b24-21-,32-29-,33-30-,34-31-
• InChIKey: PLUKXKCYRVTXLG-ITHGKOOPSA-N
• XLogP: 24.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.92
LogP ≤ 5	24.89
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)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate (CID 165275133) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The InChIKey is PLUKXKCYRVTXLG-ITHGKOOPSA-N. The full InChI is InChI=1S/C75H138O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-44-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-32-29-26-23-20-17-14-11-8-5-2/h21,24,29-34,72H,4-20,22-23,25-28,35-71H2,1-3H3/b24-21-,32-29-,33-30-,34-31-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate has a molecular weight of 1135.92 g/mol, XLogP of 24.89, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (Z)-triacont-19-enoate is sourced from PubChem (CID 165275133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).