[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C66H118O6 — CID 165200871

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165200871) has the molecular formula C66H118O6 and a molecular weight of 1007.66 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165200871
• Molecular Formula: C66H118O6
• Molecular Weight: 1007.66 g/mol
• Exact Mass: 1006.89
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,29,31,35-36,63H,4-11,13-14,16-20,23,26-28,30,32-34,37-62H2,1-3H3/b15-12-,24-21-,25-22-,31-29-,36-35-
• InChIKey: DBZWIUGMJUAERU-VLTICAPQSA-N
• XLogP: 21.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.66
LogP ≤ 5	21.16
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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165200871) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is DBZWIUGMJUAERU-VLTICAPQSA-N. The full InChI is InChI=1S/C66H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,29,31,35-36,63H,4-11,13-14,16-20,23,26-28,30,32-34,37-62H2,1-3H3/b15-12-,24-21-,25-22-,31-29-,36-35-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 1007.66 g/mol, XLogP of 21.16, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165200871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).