chloroethane;3-oxobutanoic acid

C6H11ClO3 — CID 174461948

IUPACchloroethane;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCCl
InChIInChI=1S/C4H6O3.C2H5Cl/c1-3(5)2-4(6)7;1-2-3/h2H2,1H3,(H,6,7);2H2,1H3
InChIKeyZWNLQPYLEKOBJQ-UHFFFAOYSA-N
MW166.60 g/mol
LogP1.30
Rot. Bonds2

About chloroethane;3-oxobutanoic acid

chloroethane;3-oxobutanoic acid (PubChem CID 174461948) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is chloroethane;3-oxobutanoic acid.

Molecular Properties

Compound Namechloroethane;3-oxobutanoic acid
PubChem CID174461948
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Namechloroethane;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCCl
InChIInChI=1S/C4H6O3.C2H5Cl/c1-3(5)2-4(6)7;1-2-3/h2H2,1H3,(H,6,7);2H2,1H3
InChIKeyZWNLQPYLEKOBJQ-UHFFFAOYSA-N
XLogP1.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze chloroethane;3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of chloroethane;3-oxobutanoic acid?
The IUPAC name of chloroethane;3-oxobutanoic acid (CID 174461948) is chloroethane;3-oxobutanoic acid.
What is the SMILES notation for chloroethane;3-oxobutanoic acid?
The canonical SMILES for chloroethane;3-oxobutanoic acid is CC(=O)CC(=O)O.CCCl.
What is the InChIKey of chloroethane;3-oxobutanoic acid?
The InChIKey is ZWNLQPYLEKOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H5Cl/c1-3(5)2-4(6)7;1-2-3/h2H2,1H3,(H,6,7);2H2,1H3.
What are the key properties of chloroethane;3-oxobutanoic acid?
chloroethane;3-oxobutanoic acid has a molecular weight of 166.60 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;3-oxobutanoic acid is sourced from PubChem (CID 174461948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).