[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate

C61H110O6 — CID 131757384

About [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate

[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate (PubChem CID 131757384) has the molecular formula C61H110O6 and a molecular weight of 939.54 g/mol. Its IUPAC name is [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate
• PubChem CID: 131757384
• Molecular Formula: C61H110O6
• Molecular Weight: 939.54 g/mol
• Exact Mass: 938.83
• IUPAC Name: [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-35-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,33,36,41,44,58H,4-20,22-23,25,27,29-32,34-35,37-40,42-43,45-57H2,1-3H3/b24-21-,28-26-,36-33-,44-41-/t58-/m1/s1
• InChIKey: WOHMUGVGZMEZQE-ZJVQMEQSSA-N
• XLogP: 19.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.54
LogP ≤ 5	19.43
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-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

The IUPAC name of [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate (CID 131757384) is [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

The InChIKey is WOHMUGVGZMEZQE-ZJVQMEQSSA-N. The full InChI is InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-35-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,33,36,41,44,58H,4-20,22-23,25,27,29-32,34-35,37-40,42-43,45-57H2,1-3H3/b24-21-,28-26-,36-33-,44-41-/t58-/m1/s1.

What are the key properties of [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate?

[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate has a molecular weight of 939.54 g/mol, XLogP of 19.43, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 131757384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).