[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate

C60H98O6 — CID 134780728

About [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate

[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 134780728) has the molecular formula C60H98O6 and a molecular weight of 915.44 g/mol. Its IUPAC name is [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 134780728
• Molecular Formula: C60H98O6
• Molecular Weight: 915.44 g/mol
• Exact Mass: 914.74
• IUPAC Name: [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/C=C/CCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h9-10,12-13,15-16,18-19,21-22,24-25,27,29,31-32,34,37,57H,4-8,11,14,17,20,23,26,28,30,33,35-36,38-56H2,1-3H3/b12-9+,13-10+,18-15+,19-16+,24-21+,25-22+,29-27+,32-31+,37-34+
• InChIKey: YCEIENNCSQCUME-FBESJCSWSA-N
• XLogP: 17.92
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.44
LogP ≤ 5	17.92
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': '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-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate (CID 134780728) is [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/C=C/CCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is YCEIENNCSQCUME-FBESJCSWSA-N. The full InChI is InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h9-10,12-13,15-16,18-19,21-22,24-25,27,29,31-32,34,37,57H,4-8,11,14,17,20,23,26,28,30,33,35-36,38-56H2,1-3H3/b12-9+,13-10+,18-15+,19-16+,24-21+,25-22+,29-27+,32-31+,37-34+.

What are the key properties of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate?

[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 915.44 g/mol, XLogP of 17.92, 47 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-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 134780728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).