[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C55H86O6 — CID 134783540

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 134783540) has the molecular formula C55H86O6 and a molecular weight of 843.29 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 134783540
• Molecular Formula: C55H86O6
• Molecular Weight: 843.29 g/mol
• Exact Mass: 842.64
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C55H86O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-26,28-29,31-32,36,38-39,41,52H,4-6,8,11,13-14,17,20,22-23,27,30,33-35,37,40,42-51H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,26-25+,31-28+,32-29+,39-36+,41-38+
• InChIKey: ZCDJCHZKANSEBJ-SGEWUACQSA-N
• XLogP: 15.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.29
LogP ≤ 5	15.75
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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 134783540) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is ZCDJCHZKANSEBJ-SGEWUACQSA-N. The full InChI is InChI=1S/C55H86O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-26,28-29,31-32,36,38-39,41,52H,4-6,8,11,13-14,17,20,22-23,27,30,33-35,37,40,42-51H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,26-25+,31-28+,32-29+,39-36+,41-38+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 843.29 g/mol, XLogP of 15.75, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 134783540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).