[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate

C61H104O6 — CID 134739452

About [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate

[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate (PubChem CID 134739452) has the molecular formula C61H104O6 and a molecular weight of 933.50 g/mol. Its IUPAC name is [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate
• PubChem CID: 134739452
• Molecular Formula: C61H104O6
• Molecular Weight: 933.50 g/mol
• Exact Mass: 932.78
• IUPAC Name: [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,26,28,34-35,37-38,43,46,58H,4-8,10-11,13-14,16-17,19-20,22-23,25,27,29-33,36,39-42,44-45,47-57H2,1-3H3/b12-9+,18-15+,24-21+,28-26+,37-34+,38-35+,46-43+
• InChIKey: IUHXCBCPJUKQDI-WHJRZESSSA-N
• XLogP: 18.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.50
LogP ≤ 5	18.76
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 [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

The IUPAC name of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate (CID 134739452) is [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

The InChIKey is IUHXCBCPJUKQDI-WHJRZESSSA-N. The full InChI is InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,26,28,34-35,37-38,43,46,58H,4-8,10-11,13-14,16-17,19-20,22-23,25,27,29-33,36,39-42,44-45,47-57H2,1-3H3/b12-9+,18-15+,24-21+,28-26+,37-34+,38-35+,46-43+.

What are the key properties of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate has a molecular weight of 933.50 g/mol, XLogP of 18.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134739452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).