3-boronooxy-2-methyl-3-oxopropanoic acid

C4H7BO6 — CID 174983225

IUPAC3-boronooxy-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OB(O)O
InChIInChI=1S/C4H7BO6/c1-2(3(6)7)4(8)11-5(9)10/h2,9-10H,1H3,(H,6,7)
InChIKeyVCTZFFXEJURIAA-UHFFFAOYSA-N
MW161.91 g/mol
LogP-1.78
Rot. Bonds3

About 3-boronooxy-2-methyl-3-oxopropanoic acid

3-boronooxy-2-methyl-3-oxopropanoic acid (PubChem CID 174983225) has the molecular formula C4H7BO6 and a molecular weight of 161.91 g/mol. Its IUPAC name is 3-boronooxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-boronooxy-2-methyl-3-oxopropanoic acid
PubChem CID174983225
Molecular FormulaC4H7BO6
Molecular Weight161.91 g/mol
Exact Mass162.03
IUPAC Name3-boronooxy-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OB(O)O
InChIInChI=1S/C4H7BO6/c1-2(3(6)7)4(8)11-5(9)10/h2,9-10H,1H3,(H,6,7)
InChIKeyVCTZFFXEJURIAA-UHFFFAOYSA-N
XLogP-1.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.91
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
3-methoxy-2-methyl-4-oxobut-3-enoic acid
CID 141473675
CID 86589108
CID 86589108
2-methylpropanoic acid;ruthenium
CID 88674751
2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid
CID 88515591
3-amino-2-methyl-3-oxopropanoic acid;methylphosphane
CID 174806493
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
CID 88834579
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140

Frequently Asked Questions

What is the IUPAC name of 3-boronooxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-boronooxy-2-methyl-3-oxopropanoic acid (CID 174983225) is 3-boronooxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-boronooxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-boronooxy-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)OB(O)O.
What is the InChIKey of 3-boronooxy-2-methyl-3-oxopropanoic acid?
The InChIKey is VCTZFFXEJURIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BO6/c1-2(3(6)7)4(8)11-5(9)10/h2,9-10H,1H3,(H,6,7).
What are the key properties of 3-boronooxy-2-methyl-3-oxopropanoic acid?
3-boronooxy-2-methyl-3-oxopropanoic acid has a molecular weight of 161.91 g/mol, XLogP of -1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-boronooxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 174983225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).