2-(dichloromethyl)-2-hydroxybutanoic acid

C5H8Cl2O3 — CID 22639790

IUPAC2-(dichloromethyl)-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)C(Cl)Cl
InChIInChI=1S/C5H8Cl2O3/c1-2-5(10,3(6)7)4(8)9/h3,10H,2H2,1H3,(H,8,9)
InChIKeyYGPONLJRPKSYLP-UHFFFAOYSA-N
MW187.02 g/mol
LogP1.02
Rot. Bonds3

About 2-(dichloromethyl)-2-hydroxybutanoic acid

2-(dichloromethyl)-2-hydroxybutanoic acid (PubChem CID 22639790) has the molecular formula C5H8Cl2O3 and a molecular weight of 187.02 g/mol. Its IUPAC name is 2-(dichloromethyl)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(dichloromethyl)-2-hydroxybutanoic acid
PubChem CID22639790
Molecular FormulaC5H8Cl2O3
Molecular Weight187.02 g/mol
Exact Mass185.99
IUPAC Name2-(dichloromethyl)-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)C(Cl)Cl
InChIInChI=1S/C5H8Cl2O3/c1-2-5(10,3(6)7)4(8)9/h3,10H,2H2,1H3,(H,8,9)
InChIKeyYGPONLJRPKSYLP-UHFFFAOYSA-N
XLogP1.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.02
LogP ≤ 51.02
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 2-(dichloromethyl)-2-hydroxybutanoic acid?
The IUPAC name of 2-(dichloromethyl)-2-hydroxybutanoic acid (CID 22639790) is 2-(dichloromethyl)-2-hydroxybutanoic acid.
What is the SMILES notation for 2-(dichloromethyl)-2-hydroxybutanoic acid?
The canonical SMILES for 2-(dichloromethyl)-2-hydroxybutanoic acid is CCC(O)(C(=O)O)C(Cl)Cl.
What is the InChIKey of 2-(dichloromethyl)-2-hydroxybutanoic acid?
The InChIKey is YGPONLJRPKSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O3/c1-2-5(10,3(6)7)4(8)9/h3,10H,2H2,1H3,(H,8,9).
What are the key properties of 2-(dichloromethyl)-2-hydroxybutanoic acid?
2-(dichloromethyl)-2-hydroxybutanoic acid has a molecular weight of 187.02 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-2-hydroxybutanoic acid is sourced from PubChem (CID 22639790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).