4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid

C5H9O7P — CID 174900279

IUPAC4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid
SMILESCC(CO)(C(=O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C5H9O7P/c1-5(2-6,13(10,11)12)3(7)4(8)9/h6H,2H2,1H3,(H,8,9)(H2,10,11,12)
InChIKeyFJRFDKMDWGKFSX-UHFFFAOYSA-N
MW212.09 g/mol
LogP-1.43
Rot. Bonds4

About 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid

4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid (PubChem CID 174900279) has the molecular formula C5H9O7P and a molecular weight of 212.09 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid
PubChem CID174900279
Molecular FormulaC5H9O7P
Molecular Weight212.09 g/mol
Exact Mass212.01
IUPAC Name4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid
SMILESCC(CO)(C(=O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C5H9O7P/c1-5(2-6,13(10,11)12)3(7)4(8)9/h6H,2H2,1H3,(H,8,9)(H2,10,11,12)
InChIKeyFJRFDKMDWGKFSX-UHFFFAOYSA-N
XLogP-1.43
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid?
The IUPAC name of 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid (CID 174900279) is 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid.
What is the SMILES notation for 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid?
The canonical SMILES for 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid is CC(CO)(C(=O)C(=O)O)P(=O)(O)O.
What is the InChIKey of 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid?
The InChIKey is FJRFDKMDWGKFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O7P/c1-5(2-6,13(10,11)12)3(7)4(8)9/h6H,2H2,1H3,(H,8,9)(H2,10,11,12).
What are the key properties of 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid?
4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid has a molecular weight of 212.09 g/mol, XLogP of -1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid is sourced from PubChem (CID 174900279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).