[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate

C50H100NO7P — CID 164507729

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate (PubChem CID 164507729) has the molecular formula C50H100NO7P and a molecular weight of 858.32 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate
• PubChem CID: 164507729
• Molecular Formula: C50H100NO7P
• Molecular Weight: 858.32 g/mol
• Exact Mass: 857.72
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H100NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h20,28,49H,3-19,21-27,29-48,51H2,1-2H3,(H,53,54)/b28-20-
• InChIKey: ZUNIWESHHGFZJX-RRAHZORUSA-N
• XLogP: 15.82
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.32
LogP ≤ 5	15.82
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-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate (CID 164507729) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate is CCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate?

The InChIKey is ZUNIWESHHGFZJX-RRAHZORUSA-N. The full InChI is InChI=1S/C50H100NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h20,28,49H,3-19,21-27,29-48,51H2,1-2H3,(H,53,54)/b28-20-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate has a molecular weight of 858.32 g/mol, XLogP of 15.82, 50 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-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate is sourced from PubChem (CID 164507729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).