[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C34H55O10P — CID 138229923

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138229923) has the molecular formula C34H55O10P and a molecular weight of 654.78 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138229923
• Molecular Formula: C34H55O10P
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.35
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-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)OC(COC(=O)CCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C34H55O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-34(38)44-32(29-41-33(37)25-23-6-4-2)30-43-45(39,40)42-28-31(36)27-35/h5,7,9-10,12-13,15-16,18-19,21-22,31-32,35-36H,3-4,6,8,11,14,17,20,23-30H2,1-2H3,(H,39,40)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-
• InChIKey: OQIHRYHRMRDAMC-NZSKKQKASA-N
• XLogP: 6.99
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138229923) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-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)OC(COC(=O)CCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is OQIHRYHRMRDAMC-NZSKKQKASA-N. The full InChI is InChI=1S/C34H55O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-34(38)44-32(29-41-33(37)25-23-6-4-2)30-43-45(39,40)42-28-31(36)27-35/h5,7,9-10,12-13,15-16,18-19,21-22,31-32,35-36H,3-4,6,8,11,14,17,20,23-30H2,1-2H3,(H,39,40)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 654.78 g/mol, XLogP of 6.99, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138229923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).