1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one

C12H15ClO2 — CID 147680290

IUPAC1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one
SMILESCc1ccc(C(O)CCC(=O)CCl)cc1
InChIInChI=1S/C12H15ClO2/c1-9-2-4-10(5-3-9)12(15)7-6-11(14)8-13/h2-5,12,15H,6-8H2,1H3
InChIKeyGOZISZGOYHPUBG-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.62
Rot. Bonds5

About 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one

1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one (PubChem CID 147680290) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one
PubChem CID147680290
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one
SMILESCc1ccc(C(O)CCC(=O)CCl)cc1
InChIInChI=1S/C12H15ClO2/c1-9-2-4-10(5-3-9)12(15)7-6-11(14)8-13/h2-5,12,15H,6-8H2,1H3
InChIKeyGOZISZGOYHPUBG-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-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

Related Compounds

4-hydroxy-4-(4-methylphenyl)-1-phenylbutan-1-one
CID 132535803
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
N-butan-2-yl-4-hydroxy-4-(4-methylphenyl)butanamide
CID 112510379
3-(methylamino)-1-(4-methylphenyl)propan-1-ol
CID 22925331
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
4-(methylamino)-1-(4-methylphenyl)butan-1-ol
CID 23009156
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one?
The IUPAC name of 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one (CID 147680290) is 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one.
What is the SMILES notation for 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one?
The canonical SMILES for 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one is Cc1ccc(C(O)CCC(=O)CCl)cc1.
What is the InChIKey of 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one?
The InChIKey is GOZISZGOYHPUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-9-2-4-10(5-3-9)12(15)7-6-11(14)8-13/h2-5,12,15H,6-8H2,1H3.
What are the key properties of 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one?
1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one has a molecular weight of 226.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-hydroxy-5-(4-methylphenyl)pentan-2-one is sourced from PubChem (CID 147680290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).