3,3-dichloro-5-hydroxypentan-2-one

C5H8Cl2O2 — CID 11105805

IUPAC3,3-dichloro-5-hydroxypentan-2-one
SMILESCC(=O)C(Cl)(Cl)CCO
InChIInChI=1S/C5H8Cl2O2/c1-4(9)5(6,7)2-3-8/h8H,2-3H2,1H3
InChIKeyNPZQZOWYPPRQMM-UHFFFAOYSA-N
MW171.02 g/mol
LogP1.13
Rot. Bonds3

About 3,3-dichloro-5-hydroxypentan-2-one

3,3-dichloro-5-hydroxypentan-2-one (PubChem CID 11105805) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is 3,3-dichloro-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3,3-dichloro-5-hydroxypentan-2-one
PubChem CID11105805
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Name3,3-dichloro-5-hydroxypentan-2-one
SMILESCC(=O)C(Cl)(Cl)CCO
InChIInChI=1S/C5H8Cl2O2/c1-4(9)5(6,7)2-3-8/h8H,2-3H2,1H3
InChIKeyNPZQZOWYPPRQMM-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 51.13
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

2-chloro-4-hydroxy-2-methylbutanoic acid
CID 54026852
acetic acid;3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
CID 173173099
S-(trichloromethyl) ethanethioate
CID 54082808
bis(ethane-1,2-diol);bis(propan-2-one)
CID 158462178
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
2,2-dichloro-4-hydroxy-N-phenylbutanamide
CID 23345439
3,3-dichloro-2-ethyl-5-hydroxypentanoic acid
CID 87745936
3-bromo-3-chloropentane-2,4-dione
CID 122225267
3-amino-3-chloropentane-1,5-diol
CID 88510587
(dichloromethane);3,3-dichloropentane-1,5-diol
CID 173053868
λ2-stannane;5,5,5-trichloropentan-2-one
CID 171039325
carbamic acid;3,3-dimethylbutan-1-ol
CID 71436896

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-5-hydroxypentan-2-one?
The IUPAC name of 3,3-dichloro-5-hydroxypentan-2-one (CID 11105805) is 3,3-dichloro-5-hydroxypentan-2-one.
What is the SMILES notation for 3,3-dichloro-5-hydroxypentan-2-one?
The canonical SMILES for 3,3-dichloro-5-hydroxypentan-2-one is CC(=O)C(Cl)(Cl)CCO.
What is the InChIKey of 3,3-dichloro-5-hydroxypentan-2-one?
The InChIKey is NPZQZOWYPPRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O2/c1-4(9)5(6,7)2-3-8/h8H,2-3H2,1H3.
What are the key properties of 3,3-dichloro-5-hydroxypentan-2-one?
3,3-dichloro-5-hydroxypentan-2-one has a molecular weight of 171.02 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-5-hydroxypentan-2-one is sourced from PubChem (CID 11105805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).