[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate

C48H92NO8P — CID 138304436

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate (PubChem CID 138304436) has the molecular formula C48H92NO8P and a molecular weight of 842.24 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate
• PubChem CID: 138304436
• Molecular Formula: C48H92NO8P
• Molecular Weight: 842.24 g/mol
• Exact Mass: 841.66
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C48H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,46H,3-13,15,17-19,21,23-45,49H2,1-2H3,(H,52,53)/b16-14-,22-20-
• InChIKey: YGQYTNVKPDAPIB-DYMXKLMASA-N
• XLogP: 14.34
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.24
LogP ≤ 5	14.34
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate (CID 138304436) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate?

The InChIKey is YGQYTNVKPDAPIB-DYMXKLMASA-N. The full InChI is InChI=1S/C48H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,46H,3-13,15,17-19,21,23-45,49H2,1-2H3,(H,52,53)/b16-14-,22-20-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate has a molecular weight of 842.24 g/mol, XLogP of 14.34, 46 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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138304436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).