2-chloro-4,4-dimethyl-1-phenylpentan-3-one

C13H17ClO — CID 82184980

IUPAC2-chloro-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)C(Cl)Cc1ccccc1
InChIInChI=1S/C13H17ClO/c1-13(2,3)12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyIMNKEYGHFCQRAV-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.45
Rot. Bonds3

About 2-chloro-4,4-dimethyl-1-phenylpentan-3-one

2-chloro-4,4-dimethyl-1-phenylpentan-3-one (PubChem CID 82184980) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-chloro-4,4-dimethyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name2-chloro-4,4-dimethyl-1-phenylpentan-3-one
PubChem CID82184980
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name2-chloro-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)C(Cl)Cc1ccccc1
InChIInChI=1S/C13H17ClO/c1-13(2,3)12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyIMNKEYGHFCQRAV-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4,4-dimethyl-1-phenylpentan-3-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

2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one
CID 82184945
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184966
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
3-chloro-2-oxo-4-phenylbutanoic acid
CID 165024954
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
3-chloro-2-methylidene-4-phenylbutanoic acid
CID 23372429
(2S)-2-chloro-3-phenyl-N,N-di(propan-2-yl)propanamide
CID 15533413
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
3-benzyl-2,2-dimethyl-4-phenylbutanamide
CID 175211278
2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one
CID 174435245
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-dimethyl-1-phenylpentan-3-one?
The IUPAC name of 2-chloro-4,4-dimethyl-1-phenylpentan-3-one (CID 82184980) is 2-chloro-4,4-dimethyl-1-phenylpentan-3-one.
What is the SMILES notation for 2-chloro-4,4-dimethyl-1-phenylpentan-3-one?
The canonical SMILES for 2-chloro-4,4-dimethyl-1-phenylpentan-3-one is CC(C)(C)C(=O)C(Cl)Cc1ccccc1.
What is the InChIKey of 2-chloro-4,4-dimethyl-1-phenylpentan-3-one?
The InChIKey is IMNKEYGHFCQRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-13(2,3)12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of 2-chloro-4,4-dimethyl-1-phenylpentan-3-one?
2-chloro-4,4-dimethyl-1-phenylpentan-3-one has a molecular weight of 224.73 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-dimethyl-1-phenylpentan-3-one is sourced from PubChem (CID 82184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).