2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate

C9H13ClO6 — CID 159844202

IUPAC2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate
SMILESCC(=O)C(Cl)C(=O)O.COC(=O)CC(C)=O
InChIInChI=1S/C5H8O3.C4H5ClO3/c1-4(6)3-5(7)8-2;1-2(6)3(5)4(7)8/h3H2,1-2H3;3H,1H3,(H,7,8)
InChIKeyNPBVETKUQHAQIW-UHFFFAOYSA-N
MW252.65 g/mol
LogP0.41
Rot. Bonds4

About 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate

2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate (PubChem CID 159844202) has the molecular formula C9H13ClO6 and a molecular weight of 252.65 g/mol. Its IUPAC name is 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate.

Molecular Properties

Compound Name2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate
PubChem CID159844202
Molecular FormulaC9H13ClO6
Molecular Weight252.65 g/mol
Exact Mass252.04
IUPAC Name2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate
SMILESCC(=O)C(Cl)C(=O)O.COC(=O)CC(C)=O
InChIInChI=1S/C5H8O3.C4H5ClO3/c1-4(6)3-5(7)8-2;1-2(6)3(5)4(7)8/h3H2,1-2H3;3H,1H3,(H,7,8)
InChIKeyNPBVETKUQHAQIW-UHFFFAOYSA-N
XLogP0.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Methyl 2-chloroacetoacetate
CID 107332
2-Chloro-3-oxobutanoic acid
CID 21949558
methyl (2S)-2-chloro-3-oxobutanoate
CID 7058082
4-Chloro-3-oxobutanoic acid;ethane
CID 87836346
Methyl 2-chloro-3-oxobutanoate;methyl 4-chloro-3-oxobutanoate
CID 88208908
2-Chloro-3-oxobutanoic acid;hydrochloride
CID 88595015
Azane;2-chloro-3-oxobutanoic acid
CID 88627013
2-Chloro-3-oxobutanoic acid;ethane
CID 88691037
1-Chlorobutane;3-oxobutanoic acid
CID 89414615
Butyl 2-chloro-3-oxobutanoate
CID 141324679
(2-Chloro-3-oxobutanoyl) 2-chloro-3-oxobutanoate
CID 142780958
Acetic acid;ethyl 4-chloro-3-oxobutanoate
CID 157111664

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate?
The IUPAC name of 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate (CID 159844202) is 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate.
What is the SMILES notation for 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate?
The canonical SMILES for 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate is CC(=O)C(Cl)C(=O)O.COC(=O)CC(C)=O.
What is the InChIKey of 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate?
The InChIKey is NPBVETKUQHAQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C4H5ClO3/c1-4(6)3-5(7)8-2;1-2(6)3(5)4(7)8/h3H2,1-2H3;3H,1H3,(H,7,8).
What are the key properties of 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate?
2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate has a molecular weight of 252.65 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate is sourced from PubChem (CID 159844202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).