(2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate

C43H64O5 — CID 54339551

About (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate

(2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate (PubChem CID 54339551) has the molecular formula C43H64O5 and a molecular weight of 660.98 g/mol. Its IUPAC name is (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 54339551
• Molecular Formula: C43H64O5
• Molecular Weight: 660.98 g/mol
• Exact Mass: 660.48
• IUPAC Name: (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
• InChI: InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3
• InChIKey: TXYVJIXIUGRAFF-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.98
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	1
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-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate (CID 54339551) is (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC.

What is the InChIKey of (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate?

The InChIKey is TXYVJIXIUGRAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3.

What are the key properties of (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate?

(2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate has a molecular weight of 660.98 g/mol, XLogP of 11.28, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropyl) icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 54339551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).