[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate

C69H114O6 — CID 131762474

About [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 131762474) has the molecular formula C69H114O6 and a molecular weight of 1039.66 g/mol. Its IUPAC name is [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 131762474
• Molecular Formula: C69H114O6
• Molecular Weight: 1039.66 g/mol
• Exact Mass: 1038.86
• IUPAC Name: [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,34,36-37,39,43,45-46,48,52,55,66H,4-15,17,20,22-24,31-33,35,38,40-42,44,47,49-51,53-54,56-65H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45-,55-52-/t66-/m1/s1
• InChIKey: ZHATWJMNWNXXKB-ZMYUQWAFSA-N
• XLogP: 21.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.66
LogP ≤ 5	21.21
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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate (CID 131762474) is [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is ZHATWJMNWNXXKB-ZMYUQWAFSA-N. The full InChI is InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,34,36-37,39,43,45-46,48,52,55,66H,4-15,17,20,22-24,31-33,35,38,40-42,44,47,49-51,53-54,56-65H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45-,55-52-/t66-/m1/s1.

What are the key properties of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 1039.66 g/mol, XLogP of 21.21, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131762474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).