[2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid

C29H59NO9P2 — CID 166789084

About [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid

[2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid (PubChem CID 166789084) has the molecular formula C29H59NO9P2 and a molecular weight of 627.74 g/mol. Its IUPAC name is [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid.

Molecular Properties

• Compound Name: [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid
• PubChem CID: 166789084
• Molecular Formula: C29H59NO9P2
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.37
• IUPAC Name: [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCOP(=O)(O)OCC1OCCC1CP(=O)(O)OC(C)(C)C
• InChI: InChI=1S/C29H59NO9P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(31)30-21-18-22-37-41(34,35)38-24-27-26(20-23-36-27)25-40(32,33)39-29(2,3)4/h26-27H,5-25H2,1-4H3,(H,30,31)(H,32,33)(H,34,35)
• InChIKey: UPKVSCOTPIFCKP-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid?

The IUPAC name of [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid (CID 166789084) is [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid.

What is the SMILES notation for [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid?

The canonical SMILES for [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid is CCCCCCCCCCCCCCCC(=O)NCCCOP(=O)(O)OCC1OCCC1CP(=O)(O)OC(C)(C)C.

What is the InChIKey of [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid?

The InChIKey is UPKVSCOTPIFCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO9P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(31)30-21-18-22-37-41(34,35)38-24-27-26(20-23-36-27)25-40(32,33)39-29(2,3)4/h26-27H,5-25H2,1-4H3,(H,30,31)(H,32,33)(H,34,35).

What are the key properties of [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid?

[2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid has a molecular weight of 627.74 g/mol, XLogP of 7.51, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-[(2-methylpropan-2-yl)oxy]phosphinic acid is sourced from PubChem (CID 166789084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).