[1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate

C66H127O11P — CID 138156825

About [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate

[1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate (PubChem CID 138156825) has the molecular formula C66H127O11P and a molecular weight of 1127.70 g/mol. Its IUPAC name is [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate
• PubChem CID: 138156825
• Molecular Formula: C66H127O11P
• Molecular Weight: 1127.70 g/mol
• Exact Mass: 1126.91
• IUPAC Name: [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H127O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-65(69)76-62(58-67)60-74-78(71,72)75-61-63(59-73-64(68)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24,62-63,67H,4-20,22-23,25-61H2,1-3H3,(H,71,72)/b24-21-
• InChIKey: FXCVRTVWZFGLPM-FLFQWRMESA-N
• XLogP: 20.38
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 64
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.70
LogP ≤ 5	20.38
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-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?

The IUPAC name of [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate (CID 138156825) is [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?

The InChIKey is FXCVRTVWZFGLPM-FLFQWRMESA-N. The full InChI is InChI=1S/C66H127O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-65(69)76-62(58-67)60-74-78(71,72)75-61-63(59-73-64(68)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24,62-63,67H,4-20,22-23,25-61H2,1-3H3,(H,71,72)/b24-21-.

What are the key properties of [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?

[1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate has a molecular weight of 1127.70 g/mol, XLogP of 20.38, 64 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-docosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate is sourced from PubChem (CID 138156825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).