4-chloro-5-hydroxypentan-2-one

C5H9ClO2 — CID 57110213

IUPAC4-chloro-5-hydroxypentan-2-one
SMILESCC(=O)CC(Cl)CO
InChIInChI=1S/C5H9ClO2/c1-4(8)2-5(6)3-7/h5,7H,2-3H2,1H3
InChIKeyPRRXKUQWFGJROP-UHFFFAOYSA-N
MW136.58 g/mol
LogP0.57
Rot. Bonds3

About 4-chloro-5-hydroxypentan-2-one

4-chloro-5-hydroxypentan-2-one (PubChem CID 57110213) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 4-chloro-5-hydroxypentan-2-one.

Molecular Properties

Compound Name4-chloro-5-hydroxypentan-2-one
PubChem CID57110213
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name4-chloro-5-hydroxypentan-2-one
SMILESCC(=O)CC(Cl)CO
InChIInChI=1S/C5H9ClO2/c1-4(8)2-5(6)3-7/h5,7H,2-3H2,1H3
InChIKeyPRRXKUQWFGJROP-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 51
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-5-hydroxypentan-2-one?
The IUPAC name of 4-chloro-5-hydroxypentan-2-one (CID 57110213) is 4-chloro-5-hydroxypentan-2-one.
What is the SMILES notation for 4-chloro-5-hydroxypentan-2-one?
The canonical SMILES for 4-chloro-5-hydroxypentan-2-one is CC(=O)CC(Cl)CO.
What is the InChIKey of 4-chloro-5-hydroxypentan-2-one?
The InChIKey is PRRXKUQWFGJROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-4(8)2-5(6)3-7/h5,7H,2-3H2,1H3.
What are the key properties of 4-chloro-5-hydroxypentan-2-one?
4-chloro-5-hydroxypentan-2-one has a molecular weight of 136.58 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxypentan-2-one is sourced from PubChem (CID 57110213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).