2-chloro-2-formylbutanoic acid

C5H7ClO3 — CID 87059554

IUPAC2-chloro-2-formylbutanoic acid
SMILESCCC(Cl)(C=O)C(=O)O
InChIInChI=1S/C5H7ClO3/c1-2-5(6,3-7)4(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyLVUDCRQPJDGHLI-UHFFFAOYSA-N
MW150.56 g/mol
LogP0.66
Rot. Bonds3

About 2-chloro-2-formylbutanoic acid

2-chloro-2-formylbutanoic acid (PubChem CID 87059554) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 2-chloro-2-formylbutanoic acid.

Molecular Properties

Compound Name2-chloro-2-formylbutanoic acid
PubChem CID87059554
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name2-chloro-2-formylbutanoic acid
SMILESCCC(Cl)(C=O)C(=O)O
InChIInChI=1S/C5H7ClO3/c1-2-5(6,3-7)4(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyLVUDCRQPJDGHLI-UHFFFAOYSA-N
XLogP0.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.66
H-Bond Donors ≤ 51
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-formylbutanoic acid?
The IUPAC name of 2-chloro-2-formylbutanoic acid (CID 87059554) is 2-chloro-2-formylbutanoic acid.
What is the SMILES notation for 2-chloro-2-formylbutanoic acid?
The canonical SMILES for 2-chloro-2-formylbutanoic acid is CCC(Cl)(C=O)C(=O)O.
What is the InChIKey of 2-chloro-2-formylbutanoic acid?
The InChIKey is LVUDCRQPJDGHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-2-5(6,3-7)4(8)9/h3H,2H2,1H3,(H,8,9).
What are the key properties of 2-chloro-2-formylbutanoic acid?
2-chloro-2-formylbutanoic acid has a molecular weight of 150.56 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-formylbutanoic acid is sourced from PubChem (CID 87059554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).