[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate

C54H94O6 — CID 138266535

About [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate

[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate (PubChem CID 138266535) has the molecular formula C54H94O6 and a molecular weight of 839.34 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138266535
• Molecular Formula: C54H94O6
• Molecular Weight: 839.34 g/mol
• Exact Mass: 838.71
• IUPAC Name: [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,27-28,51H,4-7,9-10,12-13,16,19,21-22,24-26,29-50H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,28-27-
• InChIKey: SZFHDFKJPUOACD-WINNVNTESA-N
• XLogP: 16.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.34
LogP ≤ 5	16.48
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The IUPAC name of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate (CID 138266535) is [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The canonical SMILES for [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The InChIKey is SZFHDFKJPUOACD-WINNVNTESA-N. The full InChI is InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,27-28,51H,4-7,9-10,12-13,16,19,21-22,24-26,29-50H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,28-27-.

What are the key properties of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate has a molecular weight of 839.34 g/mol, XLogP of 16.48, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138266535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).