(2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C62H110O6 — CID 138257195

About (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

(2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138257195) has the molecular formula C62H110O6 and a molecular weight of 951.56 g/mol. Its IUPAC name is (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138257195
• Molecular Formula: C62H110O6
• Molecular Weight: 951.56 g/mol
• Exact Mass: 950.83
• IUPAC Name: (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h10,13,16,19,22,25,28,30,32,34,59H,4-9,11-12,14-15,17-18,20-21,23-24,26-27,29,31,33,35-58H2,1-3H3/b13-10-,19-16-,25-22-,30-28-,34-32-
• InChIKey: RWVKWXSFJACOEE-BVOKBZNKSA-N
• XLogP: 19.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.56
LogP ≤ 5	19.60
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 (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138257195) is (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is RWVKWXSFJACOEE-BVOKBZNKSA-N. The full InChI is InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h10,13,16,19,22,25,28,30,32,34,59H,4-9,11-12,14-15,17-18,20-21,23-24,26-27,29,31,33,35-58H2,1-3H3/b13-10-,19-16-,25-22-,30-28-,34-32-.

What are the key properties of (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

(2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 951.56 g/mol, XLogP of 19.60, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-icosanoyloxy-3-octadecanoyloxypropyl) (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138257195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).