[3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate

C56H107O11P — CID 138171670

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

[3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 138171670) has the molecular formula C56H107O11P and a molecular weight of 987.43 g/mol. Its IUPAC name is [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
• PubChem CID: 138171670
• Molecular Formula: C56H107O11P
• Molecular Weight: 987.43 g/mol
• Exact Mass: 986.76
• IUPAC Name: [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107O11P/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-54(58)63-49-53(67-56(60)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h21,24,52-53,57H,4-20,22-23,25-51H2,1-3H3,(H,61,62)/b24-21-
• InChIKey: HROGBDCSQAHZFG-FLFQWRMESA-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 [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate (CID 138171670) is [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate.

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

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

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

The InChIKey is HROGBDCSQAHZFG-FLFQWRMESA-N. The full InChI is InChI=1S/C56H107O11P/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-54(58)63-49-53(67-56(60)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h21,24,52-53,57H,4-20,22-23,25-51H2,1-3H3,(H,61,62)/b24-21-.

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

[3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate 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 [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138171670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).