[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate

C55H94O6 — CID 134720638

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate (PubChem CID 134720638) has the molecular formula C55H94O6 and a molecular weight of 851.35 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate
• PubChem CID: 134720638
• Molecular Formula: C55H94O6
• Molecular Weight: 851.35 g/mol
• Exact Mass: 850.71
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H94O6/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/h9,12,15,18,21,24,29-30,32,34,37,40,52H,4-8,10-11,13-14,16-17,19-20,22-23,25-28,31,33,35-36,38-39,41-51H2,1-3H3/b12-9+,18-15+,24-21+,32-29+,34-30+,40-37+
• InChIKey: BEMORPUJNFZOEK-PUEKYPPBSA-N
• XLogP: 16.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.35
LogP ≤ 5	16.64
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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate (CID 134720638) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate?

The InChIKey is BEMORPUJNFZOEK-PUEKYPPBSA-N. The full InChI is InChI=1S/C55H94O6/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/h9,12,15,18,21,24,29-30,32,34,37,40,52H,4-8,10-11,13-14,16-17,19-20,22-23,25-28,31,33,35-36,38-39,41-51H2,1-3H3/b12-9+,18-15+,24-21+,32-29+,34-30+,40-37+.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate has a molecular weight of 851.35 g/mol, XLogP of 16.64, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 134720638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).