2-chloro-2-(ethoxymethyl)-3-oxobutanal

C7H11ClO3 — CID 123511927

IUPAC2-chloro-2-(ethoxymethyl)-3-oxobutanal
SMILESCCOCC(Cl)(C=O)C(C)=O
InChIInChI=1S/C7H11ClO3/c1-3-11-5-7(8,4-9)6(2)10/h4H,3,5H2,1-2H3
InChIKeyJNXKMRJFQDXAEU-UHFFFAOYSA-N
MW178.61 g/mol
LogP0.79
Rot. Bonds5

About 2-chloro-2-(ethoxymethyl)-3-oxobutanal

2-chloro-2-(ethoxymethyl)-3-oxobutanal (PubChem CID 123511927) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 2-chloro-2-(ethoxymethyl)-3-oxobutanal.

Molecular Properties

Compound Name2-chloro-2-(ethoxymethyl)-3-oxobutanal
PubChem CID123511927
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name2-chloro-2-(ethoxymethyl)-3-oxobutanal
SMILESCCOCC(Cl)(C=O)C(C)=O
InChIInChI=1S/C7H11ClO3/c1-3-11-5-7(8,4-9)6(2)10/h4H,3,5H2,1-2H3
InChIKeyJNXKMRJFQDXAEU-UHFFFAOYSA-N
XLogP0.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.79
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 2-chloro-2-(ethoxymethyl)-3-oxobutanal?
The IUPAC name of 2-chloro-2-(ethoxymethyl)-3-oxobutanal (CID 123511927) is 2-chloro-2-(ethoxymethyl)-3-oxobutanal.
What is the SMILES notation for 2-chloro-2-(ethoxymethyl)-3-oxobutanal?
The canonical SMILES for 2-chloro-2-(ethoxymethyl)-3-oxobutanal is CCOCC(Cl)(C=O)C(C)=O.
What is the InChIKey of 2-chloro-2-(ethoxymethyl)-3-oxobutanal?
The InChIKey is JNXKMRJFQDXAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-3-11-5-7(8,4-9)6(2)10/h4H,3,5H2,1-2H3.
What are the key properties of 2-chloro-2-(ethoxymethyl)-3-oxobutanal?
2-chloro-2-(ethoxymethyl)-3-oxobutanal has a molecular weight of 178.61 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(ethoxymethyl)-3-oxobutanal is sourced from PubChem (CID 123511927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).