2-chloro-2-methyl-3-oxobutanal

C5H7ClO2 — CID 54232520

IUPAC2-chloro-2-methyl-3-oxobutanal
SMILESCC(=O)C(C)(Cl)C=O
InChIInChI=1S/C5H7ClO2/c1-4(8)5(2,6)3-7/h3H,1-2H3
InChIKeyXVSQXOBFGKJEKP-UHFFFAOYSA-N
MW134.56 g/mol
LogP0.77
Rot. Bonds2

About 2-chloro-2-methyl-3-oxobutanal

2-chloro-2-methyl-3-oxobutanal (PubChem CID 54232520) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 2-chloro-2-methyl-3-oxobutanal.

Molecular Properties

Compound Name2-chloro-2-methyl-3-oxobutanal
PubChem CID54232520
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name2-chloro-2-methyl-3-oxobutanal
SMILESCC(=O)C(C)(Cl)C=O
InChIInChI=1S/C5H7ClO2/c1-4(8)5(2,6)3-7/h3H,1-2H3
InChIKeyXVSQXOBFGKJEKP-UHFFFAOYSA-N
XLogP0.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-oxobutanal?
The IUPAC name of 2-chloro-2-methyl-3-oxobutanal (CID 54232520) is 2-chloro-2-methyl-3-oxobutanal.
What is the SMILES notation for 2-chloro-2-methyl-3-oxobutanal?
The canonical SMILES for 2-chloro-2-methyl-3-oxobutanal is CC(=O)C(C)(Cl)C=O.
What is the InChIKey of 2-chloro-2-methyl-3-oxobutanal?
The InChIKey is XVSQXOBFGKJEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-4(8)5(2,6)3-7/h3H,1-2H3.
What are the key properties of 2-chloro-2-methyl-3-oxobutanal?
2-chloro-2-methyl-3-oxobutanal has a molecular weight of 134.56 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methyl-3-oxobutanal is sourced from PubChem (CID 54232520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).