[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C63H106O6 — CID 131764047

About [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 131764047) has the molecular formula C63H106O6 and a molecular weight of 959.53 g/mol. Its IUPAC name is [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 131764047
• Molecular Formula: C63H106O6
• Molecular Weight: 959.53 g/mol
• Exact Mass: 958.80
• IUPAC Name: [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-29,31,33-34,38,41,47,50,60H,4-15,18,21-24,30,32,35-37,39-40,42-46,48-49,51-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,33-31-,34-27-,41-38-,50-47-/t60-/m0/s1
• InChIKey: LZZJAKQUDMTSMD-VRHRGAFOSA-N
• XLogP: 19.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.53
LogP ≤ 5	19.32
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-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 131764047) is [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is LZZJAKQUDMTSMD-VRHRGAFOSA-N. The full InChI is InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-29,31,33-34,38,41,47,50,60H,4-15,18,21-24,30,32,35-37,39-40,42-46,48-49,51-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,33-31-,34-27-,41-38-,50-47-/t60-/m0/s1.

What are the key properties of [(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 959.53 g/mol, XLogP of 19.32, 51 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-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 131764047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).