[(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate

C51H97O8P — CID 131822218

About [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate

[(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate (PubChem CID 131822218) has the molecular formula C51H97O8P and a molecular weight of 869.30 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 131822218
• Molecular Formula: C51H97O8P
• Molecular Weight: 869.30 g/mol
• Exact Mass: 868.69
• IUPAC Name: [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C51H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56)59-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49H,3-16,21-48H2,1-2H3,(H2,54,55,56)/b19-17-,20-18-/t49-/m1/s1
• InChIKey: MMQDSDQTZYMFST-CGACMRCQSA-N
• XLogP: 16.31
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.30
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate (CID 131822218) is [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is MMQDSDQTZYMFST-CGACMRCQSA-N. The full InChI is InChI=1S/C51H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56)59-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49H,3-16,21-48H2,1-2H3,(H2,54,55,56)/b19-17-,20-18-/t49-/m1/s1.

What are the key properties of [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate?

[(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 869.30 g/mol, XLogP of 16.31, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131822218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).