ethyl 2-chloro-2-methyl-3-oxopropanoate

C6H9ClO3 — CID 134461851

IUPACethyl 2-chloro-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(Cl)C=O
InChIInChI=1S/C6H9ClO3/c1-3-10-5(9)6(2,7)4-8/h4H,3H2,1-2H3
InChIKeyQSVDBXPFBLEHHH-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.75
Rot. Bonds3

About ethyl 2-chloro-2-methyl-3-oxopropanoate

ethyl 2-chloro-2-methyl-3-oxopropanoate (PubChem CID 134461851) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is ethyl 2-chloro-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-methyl-3-oxopropanoate
PubChem CID134461851
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Nameethyl 2-chloro-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(Cl)C=O
InChIInChI=1S/C6H9ClO3/c1-3-10-5(9)6(2,7)4-8/h4H,3H2,1-2H3
InChIKeyQSVDBXPFBLEHHH-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 ethyl 2-chloro-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 2-chloro-2-methyl-3-oxopropanoate (CID 134461851) is ethyl 2-chloro-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 2-chloro-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 2-chloro-2-methyl-3-oxopropanoate is CCOC(=O)C(C)(Cl)C=O.
What is the InChIKey of ethyl 2-chloro-2-methyl-3-oxopropanoate?
The InChIKey is QSVDBXPFBLEHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-3-10-5(9)6(2,7)4-8/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-methyl-3-oxopropanoate?
ethyl 2-chloro-2-methyl-3-oxopropanoate has a molecular weight of 164.59 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-methyl-3-oxopropanoate is sourced from PubChem (CID 134461851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).