chloromethyl 2-ethyl-3-oxobutanoate

C7H11ClO3 — CID 174900145

IUPACchloromethyl 2-ethyl-3-oxobutanoate
SMILESCCC(C(C)=O)C(=O)OCCl
InChIInChI=1S/C7H11ClO3/c1-3-6(5(2)9)7(10)11-4-8/h6H,3-4H2,1-2H3
InChIKeyGTIKZZGEVINOFO-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.34
Rot. Bonds4

About chloromethyl 2-ethyl-3-oxobutanoate

chloromethyl 2-ethyl-3-oxobutanoate (PubChem CID 174900145) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is chloromethyl 2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Namechloromethyl 2-ethyl-3-oxobutanoate
PubChem CID174900145
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namechloromethyl 2-ethyl-3-oxobutanoate
SMILESCCC(C(C)=O)C(=O)OCCl
InChIInChI=1S/C7H11ClO3/c1-3-6(5(2)9)7(10)11-4-8/h6H,3-4H2,1-2H3
InChIKeyGTIKZZGEVINOFO-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-ethyl-3-oxobutanoate?
The IUPAC name of chloromethyl 2-ethyl-3-oxobutanoate (CID 174900145) is chloromethyl 2-ethyl-3-oxobutanoate.
What is the SMILES notation for chloromethyl 2-ethyl-3-oxobutanoate?
The canonical SMILES for chloromethyl 2-ethyl-3-oxobutanoate is CCC(C(C)=O)C(=O)OCCl.
What is the InChIKey of chloromethyl 2-ethyl-3-oxobutanoate?
The InChIKey is GTIKZZGEVINOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-3-6(5(2)9)7(10)11-4-8/h6H,3-4H2,1-2H3.
What are the key properties of chloromethyl 2-ethyl-3-oxobutanoate?
chloromethyl 2-ethyl-3-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 chloromethyl 2-ethyl-3-oxobutanoate is sourced from PubChem (CID 174900145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).