[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate

C56H107O11P — CID 138220630

About [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate

[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate (PubChem CID 138220630) has the molecular formula C56H107O11P and a molecular weight of 987.43 g/mol. Its IUPAC name is [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
• PubChem CID: 138220630
• Molecular Formula: C56H107O11P
• Molecular Weight: 987.43 g/mol
• Exact Mass: 986.76
• IUPAC Name: [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107O11P/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-33-30-21-18-15-12-9-6-3)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h15,18,52-53,57H,4-14,16-17,19-51H2,1-3H3,(H,61,62)/b18-15-
• InChIKey: NNLWGIKWZRDYAL-SDXDJHTJSA-N
• XLogP: 16.48
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.43
LogP ≤ 5	16.48
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-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?

The IUPAC name of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate (CID 138220630) is [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?

The InChIKey is NNLWGIKWZRDYAL-SDXDJHTJSA-N. The full InChI is InChI=1S/C56H107O11P/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-33-30-21-18-15-12-9-6-3)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h15,18,52-53,57H,4-14,16-17,19-51H2,1-3H3,(H,61,62)/b18-15-.

What are the key properties of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate?

[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate has a molecular weight of 987.43 g/mol, XLogP of 16.48, 54 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 138220630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).