[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate

C54H106NO8P — CID 138207291

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate (PubChem CID 138207291) has the molecular formula C54H106NO8P and a molecular weight of 928.41 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate
• PubChem CID: 138207291
• Molecular Formula: C54H106NO8P
• Molecular Weight: 928.41 g/mol
• Exact Mass: 927.77
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C54H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55)63-54(57)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h18,20,52H,3-17,19,21-51,55H2,1-2H3,(H,58,59)/b20-18-
• InChIKey: LXXNHMYDCNNLLM-ZZEZOPTASA-N
• XLogP: 16.90
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 53
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.41
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate (CID 138207291) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate?

The InChIKey is LXXNHMYDCNNLLM-ZZEZOPTASA-N. The full InChI is InChI=1S/C54H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55)63-54(57)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h18,20,52H,3-17,19,21-51,55H2,1-2H3,(H,58,59)/b20-18-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate has a molecular weight of 928.41 g/mol, XLogP of 16.90, 53 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 138207291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).