[1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate

C54H101O10P — CID 138174967

About [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate

[1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate (PubChem CID 138174967) has the molecular formula C54H101O10P and a molecular weight of 941.37 g/mol. Its IUPAC name is [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
• PubChem CID: 138174967
• Molecular Formula: C54H101O10P
• Molecular Weight: 941.37 g/mol
• Exact Mass: 940.71
• IUPAC Name: [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H101O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,51-52,55-56H,3-11,13,15-17,19,21-26,28,30-50H2,1-2H3,(H,59,60)/b14-12-,20-18-,29-27-
• InChIKey: IBOYWXGGPKJLDN-HGIUEHSQSA-N
• XLogP: 15.46
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.37
LogP ≤ 5	15.46
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?

The IUPAC name of [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate (CID 138174967) is [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?

The canonical SMILES for [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?

The InChIKey is IBOYWXGGPKJLDN-HGIUEHSQSA-N. The full InChI is InChI=1S/C54H101O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,51-52,55-56H,3-11,13,15-17,19,21-26,28,30-50H2,1-2H3,(H,59,60)/b14-12-,20-18-,29-27-.

What are the key properties of [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?

[1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate has a molecular weight of 941.37 g/mol, XLogP of 15.46, 51 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 138174967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).