3-chloro-5-hydroxypentan-2-one

C5H9ClO2 — CID 4086860

IUPAC3-chloro-5-hydroxypentan-2-one
SMILESCC(=O)C(Cl)CCO
InChIInChI=1S/C5H9ClO2/c1-4(8)5(6)2-3-7/h5,7H,2-3H2,1H3
InChIKeyFYWDUQCSMYWUHV-UHFFFAOYSA-N
MW136.58 g/mol
LogP0.57
Rot. Bonds3

About 3-chloro-5-hydroxypentan-2-one

3-chloro-5-hydroxypentan-2-one (PubChem CID 4086860) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 3-chloro-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-chloro-5-hydroxypentan-2-one
PubChem CID4086860
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name3-chloro-5-hydroxypentan-2-one
SMILESCC(=O)C(Cl)CCO
InChIInChI=1S/C5H9ClO2/c1-4(8)5(6)2-3-7/h5,7H,2-3H2,1H3
InChIKeyFYWDUQCSMYWUHV-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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Related Compounds

Chlorohydroxypent-anone
CID 129729646
3-Chloro-4-hydroxypentan-2-one
CID 20031572
2-Hexanone, 3-chloro-6-hydroxy-
CID 45119125
Acetic acid;3-chloro-5-hydroxypentan-2-one
CID 53442657
1-Chloro-1-hydroxypentane-2,4-dione
CID 56633379
4-Chloro-5-hydroxypentan-2-one
CID 57110213
(3R,4S)-3-chloro-4-hydroxypentan-2-one
CID 57688619
1-Chloro-6-hydroxyhexane-2,3-dione
CID 87706057
1-Chloro-5-hydroxypentane-2,3-dione
CID 87706329
5-Chloro-5-hydroxypentan-2-one
CID 123921880
1-Chloro-4-hydroxypentan-2-one
CID 124001555
3-Chloro-3-(2-hydroxyethyl)pentane-2,4-dione
CID 130026661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-hydroxypentan-2-one?
The IUPAC name of 3-chloro-5-hydroxypentan-2-one (CID 4086860) is 3-chloro-5-hydroxypentan-2-one.
What is the SMILES notation for 3-chloro-5-hydroxypentan-2-one?
The canonical SMILES for 3-chloro-5-hydroxypentan-2-one is CC(=O)C(Cl)CCO.
What is the InChIKey of 3-chloro-5-hydroxypentan-2-one?
The InChIKey is FYWDUQCSMYWUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-4(8)5(6)2-3-7/h5,7H,2-3H2,1H3.
What are the key properties of 3-chloro-5-hydroxypentan-2-one?
3-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 3-chloro-5-hydroxypentan-2-one is sourced from PubChem (CID 4086860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).