1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one

C13H17ClO — CID 115785580

IUPAC1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H17ClO/c1-4-10(5-2)13(15)12-8-11(14)7-6-9(12)3/h6-8,10H,4-5H2,1-3H3
InChIKeyHLTFIKJBONCBLY-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.27
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one

1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one (PubChem CID 115785580) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
PubChem CID115785580
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H17ClO/c1-4-10(5-2)13(15)12-8-11(14)7-6-9(12)3/h6-8,10H,4-5H2,1-3H3
InChIKeyHLTFIKJBONCBLY-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
CID 115483423
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
CID 169225432
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
CID 115785536
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107
5-chloro-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 115532816

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one (CID 115785580) is 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one?
The InChIKey is HLTFIKJBONCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-10(5-2)13(15)12-8-11(14)7-6-9(12)3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one?
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one has a molecular weight of 224.73 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 115785580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).