5-chloro-5-hydroxypentan-2-one

C5H9ClO2 — CID 123921880

IUPAC5-chloro-5-hydroxypentan-2-one
SMILESCC(=O)CCC(O)Cl
InChIInChI=1S/C5H9ClO2/c1-4(7)2-3-5(6)8/h5,8H,2-3H2,1H3
InChIKeyZQWHEGBDEKKZPZ-UHFFFAOYSA-N
MW136.58 g/mol
LogP0.91
Rot. Bonds3

About 5-chloro-5-hydroxypentan-2-one

5-chloro-5-hydroxypentan-2-one (PubChem CID 123921880) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 5-chloro-5-hydroxypentan-2-one.

Molecular Properties

Compound Name5-chloro-5-hydroxypentan-2-one
PubChem CID123921880
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name5-chloro-5-hydroxypentan-2-one
SMILESCC(=O)CCC(O)Cl
InChIInChI=1S/C5H9ClO2/c1-4(7)2-3-5(6)8/h5,8H,2-3H2,1H3
InChIKeyZQWHEGBDEKKZPZ-UHFFFAOYSA-N
XLogP0.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-5-hydroxypentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-hydroxypentan-2-one?
The IUPAC name of 5-chloro-5-hydroxypentan-2-one (CID 123921880) is 5-chloro-5-hydroxypentan-2-one.
What is the SMILES notation for 5-chloro-5-hydroxypentan-2-one?
The canonical SMILES for 5-chloro-5-hydroxypentan-2-one is CC(=O)CCC(O)Cl.
What is the InChIKey of 5-chloro-5-hydroxypentan-2-one?
The InChIKey is ZQWHEGBDEKKZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-4(7)2-3-5(6)8/h5,8H,2-3H2,1H3.
What are the key properties of 5-chloro-5-hydroxypentan-2-one?
5-chloro-5-hydroxypentan-2-one has a molecular weight of 136.58 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-hydroxypentan-2-one is sourced from PubChem (CID 123921880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).