1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one

C14H19ClO — CID 115483423

IUPAC1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C14H19ClO/c1-5-11(6-2)14(16)12-7-9(3)10(4)8-13(12)15/h7-8,11H,5-6H2,1-4H3
InChIKeyUKVBFGPIHCBCRN-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.58
Rot. Bonds4

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

1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one (PubChem CID 115483423) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
PubChem CID115483423
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C14H19ClO/c1-5-11(6-2)14(16)12-7-9(3)10(4)8-13(12)15/h7-8,11H,5-6H2,1-4H3
InChIKeyUKVBFGPIHCBCRN-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886
1-(2,5-dichlorothiophen-3-yl)-2-ethylbutan-1-one
CID 43344748
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
CID 116923760
1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one
CID 116923895
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one
CID 121321009
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylbutan-1-one
CID 81045808
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 114329579

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one (CID 115483423) is 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one?
The InChIKey is UKVBFGPIHCBCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-5-11(6-2)14(16)12-7-9(3)10(4)8-13(12)15/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one?
1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one has a molecular weight of 238.76 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 115483423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).