4-chloro-2,2-dimethyl-3-oxobutanoic acid

C6H9ClO3 — CID 19865697

IUPAC4-chloro-2,2-dimethyl-3-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(=O)CCl
InChIInChI=1S/C6H9ClO3/c1-6(2,5(9)10)4(8)3-7/h3H2,1-2H3,(H,9,10)
InChIKeyHJLLBFJBEFUDRQ-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.91
Rot. Bonds3

About 4-chloro-2,2-dimethyl-3-oxobutanoic acid

4-chloro-2,2-dimethyl-3-oxobutanoic acid (PubChem CID 19865697) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-3-oxobutanoic acid
PubChem CID19865697
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name4-chloro-2,2-dimethyl-3-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(=O)CCl
InChIInChI=1S/C6H9ClO3/c1-6(2,5(9)10)4(8)3-7/h3H2,1-2H3,(H,9,10)
InChIKeyHJLLBFJBEFUDRQ-UHFFFAOYSA-N
XLogP0.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-3-oxobutanoic acid?
The IUPAC name of 4-chloro-2,2-dimethyl-3-oxobutanoic acid (CID 19865697) is 4-chloro-2,2-dimethyl-3-oxobutanoic acid.
What is the SMILES notation for 4-chloro-2,2-dimethyl-3-oxobutanoic acid?
The canonical SMILES for 4-chloro-2,2-dimethyl-3-oxobutanoic acid is CC(C)(C(=O)O)C(=O)CCl.
What is the InChIKey of 4-chloro-2,2-dimethyl-3-oxobutanoic acid?
The InChIKey is HJLLBFJBEFUDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-6(2,5(9)10)4(8)3-7/h3H2,1-2H3,(H,9,10).
What are the key properties of 4-chloro-2,2-dimethyl-3-oxobutanoic acid?
4-chloro-2,2-dimethyl-3-oxobutanoic acid has a molecular weight of 164.59 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-3-oxobutanoic acid is sourced from PubChem (CID 19865697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).