1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one

C13H17ClO — CID 146009717

IUPAC1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one
SMILESCc1ccc(C(=O)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H17ClO/c1-9-5-6-10(11(14)7-9)12(15)8-13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKEUSEVJOCKMMEG-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.27
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one

1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one (PubChem CID 146009717) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one
PubChem CID146009717
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one
SMILESCc1ccc(C(=O)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H17ClO/c1-9-5-6-10(11(14)7-9)12(15)8-13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKEUSEVJOCKMMEG-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-(2-chloro-4-methylphenyl)-3-cyclopropylpropan-1-one
CID 106865007
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
1-(2-chloro-4-methylphenyl)-2-(4-methylphenyl)ethanone
CID 106861498
1-(2-chloro-4-methylphenyl)pent-3-yn-1-one
CID 106864833
1-(2-chloro-4-methylphenyl)-2-(3-methylphenyl)ethanone
CID 106861502
4-(2-chloro-4-methylphenyl)-N-methyl-4-oxobutanamide
CID 158414196
1-(2-chloro-4-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 106865109
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
2-amino-1-(2-chloro-5-methylphenyl)ethanone
CID 83696787
1-(2-chloro-4-methylphenyl)-2-(furan-3-yl)ethanone
CID 106865128

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one (CID 146009717) is 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one is Cc1ccc(C(=O)CC(C)(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is KEUSEVJOCKMMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-5-6-10(11(14)7-9)12(15)8-13(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one?
1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 224.73 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 146009717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).