(2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C61H110O5 — CID 132973199

About (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

(2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 132973199) has the molecular formula C61H110O5 and a molecular weight of 923.55 g/mol. Its IUPAC name is (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 132973199
• Molecular Formula: C61H110O5
• Molecular Weight: 923.55 g/mol
• Exact Mass: 922.84
• IUPAC Name: (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,31-32,36,39,59H,4-6,8-9,11-15,17-18,20-24,26-27,29-30,33-35,37-38,40-58H2,1-3H3/b10-7-,19-16-,28-25-,32-31-,39-36-
• InChIKey: FQXZYDXZRMAMID-PUQPGVTASA-N
• XLogP: 19.68
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.55
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 132973199) is (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is FQXZYDXZRMAMID-PUQPGVTASA-N. The full InChI is InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,31-32,36,39,59H,4-6,8-9,11-15,17-18,20-24,26-27,29-30,33-35,37-38,40-58H2,1-3H3/b10-7-,19-16-,28-25-,32-31-,39-36-.

What are the key properties of (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

(2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 923.55 g/mol, XLogP of 19.68, 53 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 132973199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).