(2S)-2-methyl-3-oxobutanoyl chloride

C5H7ClO2 — CID 102579791

IUPAC(2S)-2-methyl-3-oxobutanoyl chloride
SMILESCC(=O)C(C)C(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-3(4(2)7)5(6)8/h3H,1-2H3
InChIKeyKGMLSGBRJLCZOQ-UHFFFAOYSA-N
MW134.56 g/mol
LogP0.98
Rot. Bonds2

About (2S)-2-methyl-3-oxobutanoyl chloride

(2S)-2-methyl-3-oxobutanoyl chloride (PubChem CID 102579791) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is (2S)-2-methyl-3-oxobutanoyl chloride.

Molecular Properties

Compound Name(2S)-2-methyl-3-oxobutanoyl chloride
PubChem CID102579791
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name(2S)-2-methyl-3-oxobutanoyl chloride
SMILESCC(=O)C(C)C(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-3(4(2)7)5(6)8/h3H,1-2H3
InChIKeyKGMLSGBRJLCZOQ-UHFFFAOYSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride
CID 59966125
2-methyl-3-oxobutanethioate
CID 22568353
sodium 2-methyl-3-oxobutanoate
CID 23705742
S-(2-methyl-3-oxobutanoyl) 2-methyl-3-oxobutanethioate
CID 159256946
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
1,1-dichloropropan-2-one
CID 10567
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793
carbonyl dichloride;propan-2-one
CID 161102507
acetyl chloride;methane
CID 161264261
propan-2-yl carbonochloridate
CID 7917
lithium;hydride;3-methylbutan-2-one
CID 173095274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-oxobutanoyl chloride?
The IUPAC name of (2S)-2-methyl-3-oxobutanoyl chloride (CID 102579791) is (2S)-2-methyl-3-oxobutanoyl chloride.
What is the SMILES notation for (2S)-2-methyl-3-oxobutanoyl chloride?
The canonical SMILES for (2S)-2-methyl-3-oxobutanoyl chloride is CC(=O)C(C)C(=O)Cl.
What is the InChIKey of (2S)-2-methyl-3-oxobutanoyl chloride?
The InChIKey is KGMLSGBRJLCZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-3(4(2)7)5(6)8/h3H,1-2H3.
What are the key properties of (2S)-2-methyl-3-oxobutanoyl chloride?
(2S)-2-methyl-3-oxobutanoyl chloride has a molecular weight of 134.56 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-oxobutanoyl chloride is sourced from PubChem (CID 102579791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).