methyl 4-chloro-2-methyl-3-oxobutanoate

C6H9ClO3 — CID 87134668

IUPACmethyl 4-chloro-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)C(=O)CCl
InChIInChI=1S/C6H9ClO3/c1-4(5(8)3-7)6(9)10-2/h4H,3H2,1-2H3
InChIKeyXIYIWNCJCXFPNQ-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.60
Rot. Bonds3

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

methyl 4-chloro-2-methyl-3-oxobutanoate (PubChem CID 87134668) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is methyl 4-chloro-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-methyl-3-oxobutanoate
PubChem CID87134668
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Namemethyl 4-chloro-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)C(=O)CCl
InChIInChI=1S/C6H9ClO3/c1-4(5(8)3-7)6(9)10-2/h4H,3H2,1-2H3
InChIKeyXIYIWNCJCXFPNQ-UHFFFAOYSA-N
XLogP0.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide
CID 141088676
methyl 2-methyl-3-oxododecanoate
CID 86063741
methyl 5-(2-methoxyethoxy)-2-methyl-3-oxopentanoate
CID 102928780
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
CID 65129114
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
chloro-[(2S)-1-methoxy-1-oxopropan-2-yl]azanide
CID 59479666
3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate
CID 135375113
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate
CID 65140834

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-methyl-3-oxobutanoate?
The IUPAC name of methyl 4-chloro-2-methyl-3-oxobutanoate (CID 87134668) is methyl 4-chloro-2-methyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-chloro-2-methyl-3-oxobutanoate?
The canonical SMILES for methyl 4-chloro-2-methyl-3-oxobutanoate is COC(=O)C(C)C(=O)CCl.
What is the InChIKey of methyl 4-chloro-2-methyl-3-oxobutanoate?
The InChIKey is XIYIWNCJCXFPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4(5(8)3-7)6(9)10-2/h4H,3H2,1-2H3.
What are the key properties of methyl 4-chloro-2-methyl-3-oxobutanoate?
methyl 4-chloro-2-methyl-3-oxobutanoate has a molecular weight of 164.59 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-methyl-3-oxobutanoate is sourced from PubChem (CID 87134668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).