4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid

C13H15ClO3 — CID 24727274

IUPAC4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H15ClO3/c1-8-6-9(14)4-5-10(8)11(15)7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyAUTDNITZXHLUQS-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.33
Rot. Bonds4

About 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid

4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 24727274) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID24727274
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H15ClO3/c1-8-6-9(14)4-5-10(8)11(15)7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyAUTDNITZXHLUQS-UHFFFAOYSA-N
XLogP3.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554
4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79597299
4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 102763256
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
CID 2757718
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
CID 103023430
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone
CID 91658436
4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133655
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid (CID 24727274) is 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid is Cc1cc(Cl)ccc1C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AUTDNITZXHLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8-6-9(14)4-5-10(8)11(15)7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 254.71 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 24727274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).