4-chloro-2-ethyl-2-hydroxybutanoic acid

C6H11ClO3 — CID 87095800

IUPAC4-chloro-2-ethyl-2-hydroxybutanoic acid
SMILESCCC(O)(CCCl)C(=O)O
InChIInChI=1S/C6H11ClO3/c1-2-6(10,3-4-7)5(8)9/h10H,2-4H2,1H3,(H,8,9)
InChIKeyGWFJVYMRGYQYMY-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.84
Rot. Bonds4

About 4-chloro-2-ethyl-2-hydroxybutanoic acid

4-chloro-2-ethyl-2-hydroxybutanoic acid (PubChem CID 87095800) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 4-chloro-2-ethyl-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-chloro-2-ethyl-2-hydroxybutanoic acid
PubChem CID87095800
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name4-chloro-2-ethyl-2-hydroxybutanoic acid
SMILESCCC(O)(CCCl)C(=O)O
InChIInChI=1S/C6H11ClO3/c1-2-6(10,3-4-7)5(8)9/h10H,2-4H2,1H3,(H,8,9)
InChIKeyGWFJVYMRGYQYMY-UHFFFAOYSA-N
XLogP0.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-2-hydroxybutanoic acid?
The IUPAC name of 4-chloro-2-ethyl-2-hydroxybutanoic acid (CID 87095800) is 4-chloro-2-ethyl-2-hydroxybutanoic acid.
What is the SMILES notation for 4-chloro-2-ethyl-2-hydroxybutanoic acid?
The canonical SMILES for 4-chloro-2-ethyl-2-hydroxybutanoic acid is CCC(O)(CCCl)C(=O)O.
What is the InChIKey of 4-chloro-2-ethyl-2-hydroxybutanoic acid?
The InChIKey is GWFJVYMRGYQYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-2-6(10,3-4-7)5(8)9/h10H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-chloro-2-ethyl-2-hydroxybutanoic acid?
4-chloro-2-ethyl-2-hydroxybutanoic acid has a molecular weight of 166.60 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-2-hydroxybutanoic acid is sourced from PubChem (CID 87095800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).