[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate

C65H116O6 — CID 56939995

About [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate

[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate (PubChem CID 56939995) has the molecular formula C65H116O6 and a molecular weight of 993.64 g/mol. Its IUPAC name is [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate
• PubChem CID: 56939995
• Molecular Formula: C65H116O6
• Molecular Weight: 993.64 g/mol
• Exact Mass: 992.88
• IUPAC Name: [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,31-34,40,43,62H,4-15,17-18,20-24,26-27,29-30,35-39,41-42,44-61H2,1-3H3/b19-16-,28-25-,33-31-,34-32-,43-40-/t62-/m1/s1
• InChIKey: APUBGKGWKAIFQY-FAKPWGDWSA-N
• XLogP: 20.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.64
LogP ≤ 5	20.77
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 [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate?

The IUPAC name of [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate (CID 56939995) is [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate.

What is the SMILES notation for [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate?

The canonical SMILES for [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate?

The InChIKey is APUBGKGWKAIFQY-FAKPWGDWSA-N. The full InChI is InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,31-34,40,43,62H,4-15,17-18,20-24,26-27,29-30,35-39,41-42,44-61H2,1-3H3/b19-16-,28-25-,33-31-,34-32-,43-40-/t62-/m1/s1.

What are the key properties of [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate?

[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate has a molecular weight of 993.64 g/mol, XLogP of 20.77, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-11-enoate is sourced from PubChem (CID 56939995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).