(2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate

C65H122O6 — CID 165326478

About (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate

(2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 165326478) has the molecular formula C65H122O6 and a molecular weight of 999.68 g/mol. Its IUPAC name is (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 165326478
• Molecular Formula: C65H122O6
• Molecular Weight: 999.68 g/mol
• Exact Mass: 998.92
• IUPAC Name: (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-36-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h22,25,30,32,62H,4-21,23-24,26-29,31,33-61H2,1-3H3/b25-22-,32-30-
• InChIKey: YAZGWMHGQMSNAD-HUZQBWLHSA-N
• XLogP: 21.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.68
LogP ≤ 5	21.44
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-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate (CID 165326478) is (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is YAZGWMHGQMSNAD-HUZQBWLHSA-N. The full InChI is InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-36-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h22,25,30,32,62H,4-21,23-24,26-29,31,33-61H2,1-3H3/b25-22-,32-30-.

What are the key properties of (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate?

(2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 999.68 g/mol, XLogP of 21.44, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-henicosanoyloxy-3-heptadecanoyloxypropyl) (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 165326478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).