4-hydroxy-3,3-dimethyl-2-oxobutanoate

C6H9O4- — CID 16755619

IUPAC4-hydroxy-3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(CO)C(=O)C(=O)[O-]
InChIInChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1
InChIKeyPKVVTUWHANFMQC-UHFFFAOYSA-M
MW145.13 g/mol
LogP-1.68
Rot. Bonds3

About 4-hydroxy-3,3-dimethyl-2-oxobutanoate

4-hydroxy-3,3-dimethyl-2-oxobutanoate (PubChem CID 16755619) has the molecular formula C6H9O4- and a molecular weight of 145.13 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethyl-2-oxobutanoate.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethyl-2-oxobutanoate
PubChem CID16755619
Molecular FormulaC6H9O4-
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name4-hydroxy-3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(CO)C(=O)C(=O)[O-]
InChIInChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1
InChIKeyPKVVTUWHANFMQC-UHFFFAOYSA-M
XLogP-1.68
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588
strontium bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate)
CID 22289759
potassium 2,2-dimethylpropanoate
CID 23662159
2-azaniumyl-3-hydroxy-2-methylpropanoate
CID 25202874
3-hydroxy-N,N,2,2-tetramethylpropanamide
CID 10510973
2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
dipotassium;2,2-dimethylpropanedioate
CID 87067111
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)
CID 22364495
copper bis(2,2-dimethylbutanoate)
CID 158983078
carbanylium;2,2-dimethylbutanoate
CID 157088844
azanium 2,2-dimethylbutanoate
CID 90967382

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-dimethyl-2-oxobutanoate?
The IUPAC name of 4-hydroxy-3,3-dimethyl-2-oxobutanoate (CID 16755619) is 4-hydroxy-3,3-dimethyl-2-oxobutanoate.
What is the SMILES notation for 4-hydroxy-3,3-dimethyl-2-oxobutanoate?
The canonical SMILES for 4-hydroxy-3,3-dimethyl-2-oxobutanoate is CC(C)(CO)C(=O)C(=O)[O-].
What is the InChIKey of 4-hydroxy-3,3-dimethyl-2-oxobutanoate?
The InChIKey is PKVVTUWHANFMQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 4-hydroxy-3,3-dimethyl-2-oxobutanoate?
4-hydroxy-3,3-dimethyl-2-oxobutanoate has a molecular weight of 145.13 g/mol, XLogP of -1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethyl-2-oxobutanoate is sourced from PubChem (CID 16755619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).