[1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate

C54H105O10P — CID 138146116

About [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate

[1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate (PubChem CID 138146116) has the molecular formula C54H105O10P and a molecular weight of 945.40 g/mol. Its IUPAC name is [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate.

Molecular Properties

• Compound Name: [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
• PubChem CID: 138146116
• Molecular Formula: C54H105O10P
• Molecular Weight: 945.40 g/mol
• Exact Mass: 944.74
• IUPAC Name: [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H105O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h20,22,51-52,55-56H,3-19,21,23-50H2,1-2H3,(H,59,60)/b22-20-
• InChIKey: DPUANNYSZKISSC-XDOYNYLZSA-N
• XLogP: 15.91
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 53
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.40
LogP ≤ 5	15.91
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-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate?

The IUPAC name of [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate (CID 138146116) is [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate.

What is the SMILES notation for [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate?

The canonical SMILES for [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate?

The InChIKey is DPUANNYSZKISSC-XDOYNYLZSA-N. The full InChI is InChI=1S/C54H105O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h20,22,51-52,55-56H,3-19,21,23-50H2,1-2H3,(H,59,60)/b22-20-.

What are the key properties of [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate?

[1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate has a molecular weight of 945.40 g/mol, XLogP of 15.91, 53 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 138146116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).