[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C65H114O6 — CID 165327903

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165327903) has the molecular formula C65H114O6 and a molecular weight of 991.62 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165327903
• Molecular Formula: C65H114O6
• Molecular Weight: 991.62 g/mol
• Exact Mass: 990.86
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C65H114O6/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/h16-17,19-20,25-26,28-29,32-35,62H,4-15,18,21-24,27,30-31,36-61H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,35-33-
• InChIKey: YGQAKCRUQWAPDQ-XHLATWMZSA-N
• XLogP: 20.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.62
LogP ≤ 5	20.55
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 [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165327903) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

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

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is YGQAKCRUQWAPDQ-XHLATWMZSA-N. The full InChI is InChI=1S/C65H114O6/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/h16-17,19-20,25-26,28-29,32-35,62H,4-15,18,21-24,27,30-31,36-61H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,35-33-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 991.62 g/mol, XLogP of 20.55, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165327903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).