[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate

C63H114O5 — CID 131757774

About [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate

[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate (PubChem CID 131757774) has the molecular formula C63H114O5 and a molecular weight of 951.60 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate
• PubChem CID: 131757774
• Molecular Formula: C63H114O5
• Molecular Weight: 951.60 g/mol
• Exact Mass: 950.87
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,36,39,45,48,61H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-44,46-47,49-60H2,1-3H3/b11-8-,20-17-,29-26-,39-36-,48-45-/t61-/m1/s1
• InChIKey: LNEGIXKHOVJBCA-HPEDWPGISA-N
• XLogP: 20.46
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.60
LogP ≤ 5	20.46
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 [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate (CID 131757774) is [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate?

The InChIKey is LNEGIXKHOVJBCA-HPEDWPGISA-N. The full InChI is InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,36,39,45,48,61H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-44,46-47,49-60H2,1-3H3/b11-8-,20-17-,29-26-,39-36-,48-45-/t61-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate?

[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate has a molecular weight of 951.60 g/mol, XLogP of 20.46, 55 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate is sourced from PubChem (CID 131757774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).