[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate

C57H100O6 — CID 131753779

About [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate

[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate (PubChem CID 131753779) has the molecular formula C57H100O6 and a molecular weight of 881.42 g/mol. Its IUPAC name is [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate
• PubChem CID: 131753779
• Molecular Formula: C57H100O6
• Molecular Weight: 881.42 g/mol
• Exact Mass: 880.75
• IUPAC Name: [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h17,20,24-27,31,33,39,42,54H,4-16,18-19,21-23,28-30,32,34-38,40-41,43-53H2,1-3H3/b20-17-,26-24-,27-25-,33-31-,42-39-/t54-/m0/s1
• InChIKey: VCJBIPBUZKHEIQ-ZDCRMNHRSA-N
• XLogP: 17.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.42
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate (CID 131753779) is [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The InChIKey is VCJBIPBUZKHEIQ-ZDCRMNHRSA-N. The full InChI is InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h17,20,24-27,31,33,39,42,54H,4-16,18-19,21-23,28-30,32,34-38,40-41,43-53H2,1-3H3/b20-17-,26-24-,27-25-,33-31-,42-39-/t54-/m0/s1.

What are the key properties of [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate has a molecular weight of 881.42 g/mol, XLogP of 17.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 131753779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).