4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one

C13H17ClO — CID 57084470

IUPAC4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
SMILESCc1cc(C)cc(CC(=O)C(C)CCl)c1
InChIInChI=1S/C13H17ClO/c1-9-4-10(2)6-12(5-9)7-13(15)11(3)8-14/h4-6,11H,7-8H2,1-3H3
InChIKeyWRLNHZICPFLHKY-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one

4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one (PubChem CID 57084470) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
PubChem CID57084470
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
SMILESCc1cc(C)cc(CC(=O)C(C)CCl)c1
InChIInChI=1S/C13H17ClO/c1-9-4-10(2)6-12(5-9)7-13(15)11(3)8-14/h4-6,11H,7-8H2,1-3H3
InChIKeyWRLNHZICPFLHKY-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586729
3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one
CID 116573801
3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116680636
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
CID 116606800
1-(3-chloro-2-methylpropyl)-3,5-dimethylbenzene
CID 64666954
1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710029
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 22558548
2-bromo-1-(3,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394990
1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one
CID 79189598
6-amino-1-(3,5-dimethylphenyl)heptan-2-one
CID 116609997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one?
The IUPAC name of 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one (CID 57084470) is 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one is Cc1cc(C)cc(CC(=O)C(C)CCl)c1.
What is the InChIKey of 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one?
The InChIKey is WRLNHZICPFLHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-4-10(2)6-12(5-9)7-13(15)11(3)8-14/h4-6,11H,7-8H2,1-3H3.
What are the key properties of 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one?
4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one has a molecular weight of 224.73 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 57084470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).