[2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid

C28H57NO9P2 — CID 166789085

About [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid

[2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid (PubChem CID 166789085) has the molecular formula C28H57NO9P2 and a molecular weight of 613.71 g/mol. Its IUPAC name is [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid.

Molecular Properties

• Compound Name: [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid
• PubChem CID: 166789085
• Molecular Formula: C28H57NO9P2
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.35
• IUPAC Name: [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCOP(=O)(O)OCC1OCCC1CP(=O)(O)OC(C)C
• InChI: InChI=1S/C28H57NO9P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28(30)29-20-17-21-36-40(33,34)37-23-27-26(19-22-35-27)24-39(31,32)38-25(2)3/h25-27H,4-24H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)
• InChIKey: VBLMIVRQMXIHPM-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	7.12
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-propan-2-yloxyphosphinic acid?

The IUPAC name of [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid (CID 166789085) is [2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid.

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

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

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

The InChIKey is VBLMIVRQMXIHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO9P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28(30)29-20-17-21-36-40(33,34)37-23-27-26(19-22-35-27)24-39(31,32)38-25(2)3/h25-27H,4-24H2,1-3H3,(H,29,30)(H,31,32)(H,33,34).

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

[2-[[3-(hexadecanoylamino)propoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]methyl-propan-2-yloxyphosphinic acid has a molecular weight of 613.71 g/mol, XLogP of 7.12, 26 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-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 166789085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).