4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid

C45H84NO10P — CID 174246959

About 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid

4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid (PubChem CID 174246959) has the molecular formula C45H84NO10P and a molecular weight of 830.14 g/mol. Its IUPAC name is 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid
• PubChem CID: 174246959
• Molecular Formula: C45H84NO10P
• Molecular Weight: 830.14 g/mol
• Exact Mass: 829.58
• IUPAC Name: 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)53-40-42(41-55-57(51,52)54-39-38-46-37-33-34-43(47)48)56-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42,46H,3-16,21-41H2,1-2H3,(H,47,48)(H,51,52)/b19-17-,20-18-/t42-/m1/s1
• InChIKey: DHWYEHSCMOPATR-PLQHGIRQSA-N
• XLogP: 12.10
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.14
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid?

The IUPAC name of 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid (CID 174246959) is 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid.

What is the SMILES notation for 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid?

The canonical SMILES for 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid?

The InChIKey is DHWYEHSCMOPATR-PLQHGIRQSA-N. The full InChI is InChI=1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)53-40-42(41-55-57(51,52)54-39-38-46-37-33-34-43(47)48)56-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42,46H,3-16,21-41H2,1-2H3,(H,47,48)(H,51,52)/b19-17-,20-18-/t42-/m1/s1.

What are the key properties of 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid?

4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid has a molecular weight of 830.14 g/mol, XLogP of 12.10, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid is sourced from PubChem (CID 174246959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).