[(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C45H75O8P — CID 134767307

About [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134767307) has the molecular formula C45H75O8P and a molecular weight of 775.06 g/mol. Its IUPAC name is [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134767307
• Molecular Formula: C45H75O8P
• Molecular Weight: 775.06 g/mol
• Exact Mass: 774.52
• IUPAC Name: [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C45H75O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,43H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3,(H2,48,49,50)/b7-5+,13-11+,19-17+,20-18+,24-22+,30-28+,36-34+/t43-/m1/s1
• InChIKey: SNRSEJZDZOUUJL-YFZNLKHYSA-N
• XLogP: 12.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.06
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134767307) is [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is SNRSEJZDZOUUJL-YFZNLKHYSA-N. The full InChI is InChI=1S/C45H75O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,43H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3,(H2,48,49,50)/b7-5+,13-11+,19-17+,20-18+,24-22+,30-28+,36-34+/t43-/m1/s1.

What are the key properties of [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 775.06 g/mol, XLogP of 12.85, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134767307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).