acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid

C5H25O28P9 — CID 157192838

IUPACacetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid
SMILESCC=O.CP(=O)(O)OP(=O)(O)O.CP(=O)(O)OP(=O)(O)OP(=O)(O)O.CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C2H4O.CH8O12P4.CH7O9P3.CH6O6P2/c1-2-3;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6;1-11(2,3)9-13(7,8)10-12(4,5)6;1-8(2,3)7-9(4,5)6/h2H,1H3;1H3,(H,2,3)(H,7,8)(H,9,10)(H2,4,5,6);1H3,(H,2,3)(H,7,8)(H2,4,5,6);1H3,(H,2,3)(H2,4,5,6)
InChIKeyAPXBPIXEMXAKTJ-UHFFFAOYSA-N
MW811.99 g/mol
LogP0.29
Rot. Bonds12

About acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid

acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid (PubChem CID 157192838) has the molecular formula C5H25O28P9 and a molecular weight of 811.99 g/mol. Its IUPAC name is acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid.

Molecular Properties

Compound Nameacetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid
PubChem CID157192838
Molecular FormulaC5H25O28P9
Molecular Weight811.99 g/mol
Exact Mass811.82
IUPAC Nameacetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid
SMILESCC=O.CP(=O)(O)OP(=O)(O)O.CP(=O)(O)OP(=O)(O)OP(=O)(O)O.CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C2H4O.CH8O12P4.CH7O9P3.CH6O6P2/c1-2-3;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6;1-11(2,3)9-13(7,8)10-12(4,5)6;1-8(2,3)7-9(4,5)6/h2H,1H3;1H3,(H,2,3)(H,7,8)(H,9,10)(H2,4,5,6);1H3,(H,2,3)(H,7,8)(H2,4,5,6);1H3,(H,2,3)(H2,4,5,6)
InChIKeyAPXBPIXEMXAKTJ-UHFFFAOYSA-N
XLogP0.29
TPSA468.84 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 50.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid?
The IUPAC name of acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid (CID 157192838) is acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid.
What is the SMILES notation for acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid?
The canonical SMILES for acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid is CC=O.CP(=O)(O)OP(=O)(O)O.CP(=O)(O)OP(=O)(O)OP(=O)(O)O.CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid?
The InChIKey is APXBPIXEMXAKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O.CH8O12P4.CH7O9P3.CH6O6P2/c1-2-3;1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6;1-11(2,3)9-13(7,8)10-12(4,5)6;1-8(2,3)7-9(4,5)6/h2H,1H3;1H3,(H,2,3)(H,7,8)(H,9,10)(H2,4,5,6);1H3,(H,2,3)(H,7,8)(H2,4,5,6);1H3,(H,2,3)(H2,4,5,6).
What are the key properties of acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid?
acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid has a molecular weight of 811.99 g/mol, XLogP of 0.29, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid;[hydroxy(phosphonooxy)phosphoryl]oxy-methylphosphinic acid;methyl(phosphonooxy)phosphinic acid is sourced from PubChem (CID 157192838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).