phosphono 4-hydroxy-3-methyl-2-oxobutanoate

C5H9O7P — CID 175593130

IUPACphosphono 4-hydroxy-3-methyl-2-oxobutanoate
SMILESCC(CO)C(=O)C(=O)OP(=O)(O)O
InChIInChI=1S/C5H9O7P/c1-3(2-6)4(7)5(8)12-13(9,10)11/h3,6H,2H2,1H3,(H2,9,10,11)
InChIKeyQOPWVUBHNGDKDF-UHFFFAOYSA-N
MW212.09 g/mol
LogP-1.18
Rot. Bonds4

About phosphono 4-hydroxy-3-methyl-2-oxobutanoate

phosphono 4-hydroxy-3-methyl-2-oxobutanoate (PubChem CID 175593130) has the molecular formula C5H9O7P and a molecular weight of 212.09 g/mol. Its IUPAC name is phosphono 4-hydroxy-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Namephosphono 4-hydroxy-3-methyl-2-oxobutanoate
PubChem CID175593130
Molecular FormulaC5H9O7P
Molecular Weight212.09 g/mol
Exact Mass212.01
IUPAC Namephosphono 4-hydroxy-3-methyl-2-oxobutanoate
SMILESCC(CO)C(=O)C(=O)OP(=O)(O)O
InChIInChI=1S/C5H9O7P/c1-3(2-6)4(7)5(8)12-13(9,10)11/h3,6H,2H2,1H3,(H2,9,10,11)
InChIKeyQOPWVUBHNGDKDF-UHFFFAOYSA-N
XLogP-1.18
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydroxy dihydrogen phosphate;propane-1,2-diol
CID 174923679
phosphono (E)-5-hydroxy-2-methylpent-2-enoate
CID 87164753
phosphono 3-ethyl-2-methylpent-2-enoate
CID 154158605
phosphono (3R)-3-aminobutanoate
CID 118530931
phosphono 2-hydroxyacetate
CID 22320969
[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]methylphosphonic acid
CID 174568005
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425
phosphono 2-methyl-3-prop-2-enoyloxypropanoate
CID 174544812
(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate
CID 141427058
(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772
phosphono 2-amino-3-hydroxybutanoate
CID 23421193
methyl(2-methylpropanoyloxy)phosphinic acid
CID 118185294

Frequently Asked Questions

What is the IUPAC name of phosphono 4-hydroxy-3-methyl-2-oxobutanoate?
The IUPAC name of phosphono 4-hydroxy-3-methyl-2-oxobutanoate (CID 175593130) is phosphono 4-hydroxy-3-methyl-2-oxobutanoate.
What is the SMILES notation for phosphono 4-hydroxy-3-methyl-2-oxobutanoate?
The canonical SMILES for phosphono 4-hydroxy-3-methyl-2-oxobutanoate is CC(CO)C(=O)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 4-hydroxy-3-methyl-2-oxobutanoate?
The InChIKey is QOPWVUBHNGDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O7P/c1-3(2-6)4(7)5(8)12-13(9,10)11/h3,6H,2H2,1H3,(H2,9,10,11).
What are the key properties of phosphono 4-hydroxy-3-methyl-2-oxobutanoate?
phosphono 4-hydroxy-3-methyl-2-oxobutanoate has a molecular weight of 212.09 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 4-hydroxy-3-methyl-2-oxobutanoate is sourced from PubChem (CID 175593130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).