[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate

C28H52NO7P — CID 138134609

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate (PubChem CID 138134609) has the molecular formula C28H52NO7P and a molecular weight of 545.70 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate
• PubChem CID: 138134609
• Molecular Formula: C28H52NO7P
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.35
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CC
• InChI: InChI=1S/C28H52NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-27(36-28(30)4-2)26-35-37(31,32)34-24-22-29/h5-6,8-9,11-12,27H,3-4,7,10,13-26,29H2,1-2H3,(H,31,32)/b6-5-,9-8-,12-11-
• InChIKey: CGGZDRKQTYASEX-AGRJPVHOSA-N
• XLogP: 6.79
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate (CID 138134609) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate?

The InChIKey is CGGZDRKQTYASEX-AGRJPVHOSA-N. The full InChI is InChI=1S/C28H52NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-27(36-28(30)4-2)26-35-37(31,32)34-24-22-29/h5-6,8-9,11-12,27H,3-4,7,10,13-26,29H2,1-2H3,(H,31,32)/b6-5-,9-8-,12-11-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate has a molecular weight of 545.70 g/mol, XLogP of 6.79, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] propanoate is sourced from PubChem (CID 138134609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).