[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate

C61H112O5 — CID 131761288

About [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate

[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate (PubChem CID 131761288) has the molecular formula C61H112O5 and a molecular weight of 925.56 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate
• PubChem CID: 131761288
• Molecular Formula: C61H112O5
• Molecular Weight: 925.56 g/mol
• Exact Mass: 924.85
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,34,37,43,46,59H,4-24,27,30-33,35-36,38-42,44-45,47-58H2,1-3H3/b28-25-,29-26-,37-34-,46-43-/t59-/m1/s1
• InChIKey: XGZIYXWMBQUNLC-ZIYYXOBBSA-N
• XLogP: 19.91
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 54
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.56
LogP ≤ 5	19.91
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)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate (CID 131761288) is [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate?

The InChIKey is XGZIYXWMBQUNLC-ZIYYXOBBSA-N. The full InChI is InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,34,37,43,46,59H,4-24,27,30-33,35-36,38-42,44-45,47-58H2,1-3H3/b28-25-,29-26-,37-34-,46-43-/t59-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate?

[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate has a molecular weight of 925.56 g/mol, XLogP of 19.91, 54 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)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 131761288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).