[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C57H104O5 — CID 131764398

About [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 131764398) has the molecular formula C57H104O5 and a molecular weight of 869.45 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 131764398
• Molecular Formula: C57H104O5
• Molecular Weight: 869.45 g/mol
• Exact Mass: 868.79
• IUPAC Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C57H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-35-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,30,33,55H,4-15,17-18,20,22-23,26,28-29,31-32,34-54H2,1-3H3/b19-16-,24-21-,27-25-,33-30-/t55-/m1/s1
• InChIKey: QTTCWZLTKUELKJ-AHPWZIASSA-N
• XLogP: 18.35
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.45
LogP ≤ 5	18.35
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-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 131764398) is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is QTTCWZLTKUELKJ-AHPWZIASSA-N. The full InChI is InChI=1S/C57H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-35-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,30,33,55H,4-15,17-18,20,22-23,26,28-29,31-32,34-54H2,1-3H3/b19-16-,24-21-,27-25-,33-30-/t55-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 869.45 g/mol, XLogP of 18.35, 50 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 131764398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).