[2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate

C66H127O11P — CID 138278745

About [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate

[2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate (PubChem CID 138278745) has the molecular formula C66H127O11P and a molecular weight of 1127.70 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate
• PubChem CID: 138278745
• Molecular Formula: C66H127O11P
• Molecular Weight: 1127.70 g/mol
• Exact Mass: 1126.91
• IUPAC Name: [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H127O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-64(68)73-59-63(77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-37-24-21-18-15-12-9-6-3/h21,24,62-63,67H,4-20,22-23,25-61H2,1-3H3,(H,71,72)/b24-21-
• InChIKey: VFCVBNSXDKVJGQ-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 [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate?

The IUPAC name of [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate (CID 138278745) is [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate.

What is the SMILES notation for [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate?

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

What is the InChIKey of [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate?

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

What are the key properties of [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate?

[2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 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 [2-docosanoyloxy-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] docosanoate is sourced from PubChem (CID 138278745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).