[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate

C61H110O6 — CID 131761225

About [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 131761225) has the molecular formula C61H110O6 and a molecular weight of 939.54 g/mol. Its IUPAC name is [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 131761225
• Molecular Formula: C61H110O6
• Molecular Weight: 939.54 g/mol
• Exact Mass: 938.83
• IUPAC Name: [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-26,28-29,58H,4-15,17-18,20,22-23,27,30-57H2,1-3H3/b19-16-,24-21-,28-25-,29-26-/t58-/m1/s1
• InChIKey: BHMRNZLOEIYPSM-AZOPEHHSSA-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)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate (CID 131761225) is [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is BHMRNZLOEIYPSM-AZOPEHHSSA-N. The full InChI is InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-26,28-29,58H,4-15,17-18,20,22-23,27,30-57H2,1-3H3/b19-16-,24-21-,28-25-,29-26-/t58-/m1/s1.

What are the key properties of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate 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)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 131761225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).