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

C46H92NO7P — CID 138290538

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate (PubChem CID 138290538) has the molecular formula C46H92NO7P and a molecular weight of 802.22 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate
• PubChem CID: 138290538
• Molecular Formula: C46H92NO7P
• Molecular Weight: 802.22 g/mol
• Exact Mass: 801.66
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate
• SMILES: CCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H92NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47)43-51-41-38-36-34-32-30-16-14-12-10-8-6-4-2/h10,12,45H,3-9,11,13-44,47H2,1-2H3,(H,49,50)/b12-10-
• InChIKey: WPUNCGQYYUOINS-BENRWUELSA-N
• XLogP: 14.26
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.22
LogP ≤ 5	14.26
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)-tetradec-9-enoxy]propan-2-yl] heptacosanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate (CID 138290538) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate.

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

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

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

The InChIKey is WPUNCGQYYUOINS-BENRWUELSA-N. The full InChI is InChI=1S/C46H92NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47)43-51-41-38-36-34-32-30-16-14-12-10-8-6-4-2/h10,12,45H,3-9,11,13-44,47H2,1-2H3,(H,49,50)/b12-10-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate has a molecular weight of 802.22 g/mol, XLogP of 14.26, 46 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)-tetradec-9-enoxy]propan-2-yl] heptacosanoate is sourced from PubChem (CID 138290538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).