methyl 4-chloro-2-ethyl-4-oxobutanoate

C7H11ClO3 — CID 21338185

IUPACmethyl 4-chloro-2-ethyl-4-oxobutanoate
SMILESCCC(CC(=O)Cl)C(=O)OC
InChIInChI=1S/C7H11ClO3/c1-3-5(4-6(8)9)7(10)11-2/h5H,3-4H2,1-2H3
InChIKeyRUVVRPZHIOMCJO-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.34
Rot. Bonds4

About methyl 4-chloro-2-ethyl-4-oxobutanoate

methyl 4-chloro-2-ethyl-4-oxobutanoate (PubChem CID 21338185) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl 4-chloro-2-ethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-ethyl-4-oxobutanoate
PubChem CID21338185
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl 4-chloro-2-ethyl-4-oxobutanoate
SMILESCCC(CC(=O)Cl)C(=O)OC
InChIInChI=1S/C7H11ClO3/c1-3-5(4-6(8)9)7(10)11-2/h5H,3-4H2,1-2H3
InChIKeyRUVVRPZHIOMCJO-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-ethyl-5-oxopentanoate
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5-methoxycarbonylheptanoic acid
CID 174416227
methyl 2-ethyl-4-(furan-2-yl)-4-oxobutanoate
CID 15759449
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CID 115253043
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-ethyl-4-oxobutanoate?
The IUPAC name of methyl 4-chloro-2-ethyl-4-oxobutanoate (CID 21338185) is methyl 4-chloro-2-ethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-chloro-2-ethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-chloro-2-ethyl-4-oxobutanoate is CCC(CC(=O)Cl)C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-ethyl-4-oxobutanoate?
The InChIKey is RUVVRPZHIOMCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-3-5(4-6(8)9)7(10)11-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 4-chloro-2-ethyl-4-oxobutanoate?
methyl 4-chloro-2-ethyl-4-oxobutanoate has a molecular weight of 178.61 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-ethyl-4-oxobutanoate is sourced from PubChem (CID 21338185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).