4-hydroxy-3,4-dimethyl-2-oxopentanoic acid

C7H12O4 — CID 146257384

IUPAC4-hydroxy-3,4-dimethyl-2-oxopentanoic acid
SMILESCC(C(=O)C(=O)O)C(C)(C)O
InChIInChI=1S/C7H12O4/c1-4(7(2,3)11)5(8)6(9)10/h4,11H,1-3H3,(H,9,10)
InChIKeyXBBWBNWPBWORKL-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.05
Rot. Bonds3

About 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid

4-hydroxy-3,4-dimethyl-2-oxopentanoic acid (PubChem CID 146257384) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid.

Molecular Properties

Compound Name4-hydroxy-3,4-dimethyl-2-oxopentanoic acid
PubChem CID146257384
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-hydroxy-3,4-dimethyl-2-oxopentanoic acid
SMILESCC(C(=O)C(=O)O)C(C)(C)O
InChIInChI=1S/C7H12O4/c1-4(7(2,3)11)5(8)6(9)10/h4,11H,1-3H3,(H,9,10)
InChIKeyXBBWBNWPBWORKL-UHFFFAOYSA-N
XLogP0.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-2,3,5,6-tetramethylheptan-4-one
CID 150831609
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
3-methyl-2,4-dioxopentanedioic acid
CID 19100434
(2S)-2-hydroxy-3-methylbutan-2-olate
CID 59952741
3-amino-2-oxobutanoic acid
CID 19011254
magnesium;hydride;3-methyl-2-oxobutanoic acid
CID 174910214
(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
CID 89306236
carbonic acid;2-methylpropan-2-ol
CID 87955021
2,3-dimethyl(213C)butan-2-ol
CID 100985919
[(2R)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 129021869
[(2S)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 151056866
2,3,3-trimethylbutanoate
CID 18945621

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid?
The IUPAC name of 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid (CID 146257384) is 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid.
What is the SMILES notation for 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid?
The canonical SMILES for 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid is CC(C(=O)C(=O)O)C(C)(C)O.
What is the InChIKey of 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid?
The InChIKey is XBBWBNWPBWORKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4(7(2,3)11)5(8)6(9)10/h4,11H,1-3H3,(H,9,10).
What are the key properties of 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid?
4-hydroxy-3,4-dimethyl-2-oxopentanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,4-dimethyl-2-oxopentanoic acid is sourced from PubChem (CID 146257384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).