methyl 4-chloro-3,3-dimethyl-2-oxobutanoate

C7H11ClO3 — CID 10261667

IUPACmethyl 4-chloro-3,3-dimethyl-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)(C)CCl
InChIInChI=1S/C7H11ClO3/c1-7(2,4-8)5(9)6(10)11-3/h4H2,1-3H3
InChIKeyJHYYYPMGGJVCSB-UHFFFAOYSA-N
MW178.61 g/mol
LogP0.99
Rot. Bonds3

About methyl 4-chloro-3,3-dimethyl-2-oxobutanoate

methyl 4-chloro-3,3-dimethyl-2-oxobutanoate (PubChem CID 10261667) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl 4-chloro-3,3-dimethyl-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-3,3-dimethyl-2-oxobutanoate
PubChem CID10261667
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl 4-chloro-3,3-dimethyl-2-oxobutanoate
SMILESCOC(=O)C(=O)C(C)(C)CCl
InChIInChI=1S/C7H11ClO3/c1-7(2,4-8)5(9)6(10)11-3/h4H2,1-3H3
InChIKeyJHYYYPMGGJVCSB-UHFFFAOYSA-N
XLogP0.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3,3-dimethyl-2-oxobutanoate?
The IUPAC name of methyl 4-chloro-3,3-dimethyl-2-oxobutanoate (CID 10261667) is methyl 4-chloro-3,3-dimethyl-2-oxobutanoate.
What is the SMILES notation for methyl 4-chloro-3,3-dimethyl-2-oxobutanoate?
The canonical SMILES for methyl 4-chloro-3,3-dimethyl-2-oxobutanoate is COC(=O)C(=O)C(C)(C)CCl.
What is the InChIKey of methyl 4-chloro-3,3-dimethyl-2-oxobutanoate?
The InChIKey is JHYYYPMGGJVCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-7(2,4-8)5(9)6(10)11-3/h4H2,1-3H3.
What are the key properties of methyl 4-chloro-3,3-dimethyl-2-oxobutanoate?
methyl 4-chloro-3,3-dimethyl-2-oxobutanoate has a molecular weight of 178.61 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3,3-dimethyl-2-oxobutanoate is sourced from PubChem (CID 10261667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).