[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate

C54H103O11P — CID 138205237

About [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate

[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 138205237) has the molecular formula C54H103O11P and a molecular weight of 959.38 g/mol. Its IUPAC name is [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 138205237
• Molecular Formula: C54H103O11P
• Molecular Weight: 959.38 g/mol
• Exact Mass: 958.72
• IUPAC Name: [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C54H103O11P/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-36-39-42-45-54(58)65-51(47-61-52(56)43-40-37-34-32-29-27-22-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h23-24,50-51,55H,4-22,25-49H2,1-3H3,(H,59,60)/b24-23-
• InChIKey: LRQMMJKEYCPABQ-VHXPQNKSSA-N
• XLogP: 15.70
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.38
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate (CID 138205237) is [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is LRQMMJKEYCPABQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C54H103O11P/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-36-39-42-45-54(58)65-51(47-61-52(56)43-40-37-34-32-29-27-22-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h23-24,50-51,55H,4-22,25-49H2,1-3H3,(H,59,60)/b24-23-.

What are the key properties of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 959.38 g/mol, XLogP of 15.70, 52 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 138205237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).