[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C65H116O6 — CID 165221102

About [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 165221102) has the molecular formula C65H116O6 and a molecular weight of 993.64 g/mol. Its IUPAC name is [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 165221102
• Molecular Formula: C65H116O6
• Molecular Weight: 993.64 g/mol
• Exact Mass: 992.88
• IUPAC Name: [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,32,34,62H,4-15,18,21-24,27,30-31,33,35-61H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-
• InChIKey: HFEJJOMBRGJCPX-SCOHPDJJSA-N
• XLogP: 20.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.64
LogP ≤ 5	20.77
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 165221102) is [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is HFEJJOMBRGJCPX-SCOHPDJJSA-N. The full InChI is InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,32,34,62H,4-15,18,21-24,27,30-31,33,35-61H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-.

What are the key properties of [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 993.64 g/mol, XLogP of 20.77, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 165221102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).