[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C46H85O9P — CID 165307259

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165307259) has the molecular formula C46H85O9P and a molecular weight of 813.15 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165307259
• Molecular Formula: C46H85O9P
• Molecular Weight: 813.15 g/mol
• Exact Mass: 812.59
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C46H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22-23,44-45,47-48H,3-10,12,14-16,21,24-43H2,1-2H3,(H,50,51)/b13-11-,19-17-,20-18-,23-22-
• InChIKey: VCCZPFSXTOSPJS-WVTDWCJWSA-N
• XLogP: 12.59
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.15
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165307259) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is VCCZPFSXTOSPJS-WVTDWCJWSA-N. The full InChI is InChI=1S/C46H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22-23,44-45,47-48H,3-10,12,14-16,21,24-43H2,1-2H3,(H,50,51)/b13-11-,19-17-,20-18-,23-22-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 813.15 g/mol, XLogP of 12.59, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165307259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).