[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid

C9H19O9P — CID 88820823

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.OCC(CO)(CO)COP(O)O
InChIInChI=1S/C5H13O6P.C4H6O3/c6-1-5(2-7,3-8)4-11-12(9)10;1-3(5)2-4(6)7/h6-10H,1-4H2;2H2,1H3,(H,6,7)
InChIKeyQCEPBLYEWUSQMX-UHFFFAOYSA-N
MW302.22 g/mol
LogP-1.77
Rot. Bonds8

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid (PubChem CID 88820823) has the molecular formula C9H19O9P and a molecular weight of 302.22 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid
PubChem CID88820823
Molecular FormulaC9H19O9P
Molecular Weight302.22 g/mol
Exact Mass302.08
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.OCC(CO)(CO)COP(O)O
InChIInChI=1S/C5H13O6P.C4H6O3/c6-1-5(2-7,3-8)4-11-12(9)10;1-3(5)2-4(6)7/h6-10H,1-4H2;2H2,1H3,(H,6,7)
InChIKeyQCEPBLYEWUSQMX-UHFFFAOYSA-N
XLogP-1.77
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.22
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;phosphorous acid
CID 88505588
3-oxobutanoic acid
CID 96
2,2-dimethylpropane-1,3-diol;3-oxobutanoic acid
CID 121332471
nickel;3-oxobutanoic acid
CID 54611990
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
ethene;3-oxobutanoic acid
CID 160700842
2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite
CID 21491714
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
calcium;3-oxobutanoic acid;carbonate
CID 175960465
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
chloroethane;3-oxobutanoic acid
CID 174461948

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid (CID 88820823) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid is CC(=O)CC(=O)O.OCC(CO)(CO)COP(O)O.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid?
The InChIKey is QCEPBLYEWUSQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O6P.C4H6O3/c6-1-5(2-7,3-8)4-11-12(9)10;1-3(5)2-4(6)7/h6-10H,1-4H2;2H2,1H3,(H,6,7).
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid has a molecular weight of 302.22 g/mol, XLogP of -1.77, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid is sourced from PubChem (CID 88820823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).