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

C59H104O6 — CID 56937449

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

[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate (PubChem CID 56937449) has the molecular formula C59H104O6 and a molecular weight of 909.47 g/mol. Its IUPAC name is [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate
• PubChem CID: 56937449
• Molecular Formula: C59H104O6
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.78
• IUPAC Name: [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-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)CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C59H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h16,19,23,25,28-31,35,37,56H,4-15,17-18,20-22,24,26-27,32-34,36,38-55H2,1-3H3/b19-16-,25-23-,30-28-,31-29-,37-35-/t56-/m1/s1
• InChIKey: KRYLXVOIHUYYQW-LMYVGEAUSA-N
• XLogP: 18.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	18.43
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 [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate?

The IUPAC name of [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate (CID 56937449) is [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-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-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate?

The canonical SMILES for [(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-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)CCCCCCCCCCC)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-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate?

The InChIKey is KRYLXVOIHUYYQW-LMYVGEAUSA-N. The full InChI is InChI=1S/C59H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h16,19,23,25,28-31,35,37,56H,4-15,17-18,20-22,24,26-27,32-34,36,38-55H2,1-3H3/b19-16-,25-23-,30-28-,31-29-,37-35-/t56-/m1/s1.

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

[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate has a molecular weight of 909.47 g/mol, XLogP of 18.43, 50 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-dodecanoyloxypropan-2-yl] (Z)-docos-11-enoate is sourced from PubChem (CID 56937449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).