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

C62H110O6 — CID 131762164

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

[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate (PubChem CID 131762164) has the molecular formula C62H110O6 and a molecular weight of 951.56 g/mol. Its IUPAC name is [(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate
• PubChem CID: 131762164
• Molecular Formula: C62H110O6
• Molecular Weight: 951.56 g/mol
• Exact Mass: 950.83
• IUPAC Name: [(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,31,33,37,40,59H,4-15,17-18,20-24,29-30,32,34-36,38-39,41-58H2,1-3H3/b19-16-,27-25-,28-26-,33-31-,40-37-/t59-/m1/s1
• InChIKey: YTUJDECLAQIFQH-PQRKSCCKSA-N
• XLogP: 19.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.56
LogP ≤ 5	19.60
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-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate (CID 131762164) is [(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate.

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

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

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

The InChIKey is YTUJDECLAQIFQH-PQRKSCCKSA-N. The full InChI is InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,31,33,37,40,59H,4-15,17-18,20-24,29-30,32,34-36,38-39,41-58H2,1-3H3/b19-16-,27-25-,28-26-,33-31-,40-37-/t59-/m1/s1.

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

[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate has a molecular weight of 951.56 g/mol, XLogP of 19.60, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131762164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).