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5394-59-2 molecular structure
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4-(2,5-dimethylphenyl)-4-oxobutanoic acid

ChemBase ID: 230970
Molecular Formular: C12H14O3
Molecular Mass: 206.23776
Monoisotopic Mass: 206.09429431
SMILES and InChIs

SMILES:
c1(C(=O)CCC(=O)O)c(ccc(c1)C)C
Canonical SMILES:
Cc1ccc(cc1C(=O)CCC(=O)O)C
InChI:
InChI=1S/C12H14O3/c1-8-3-4-9(2)10(7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKey:
XWTZKGVORJIFAF-UHFFFAOYSA-N

Cite this record

CBID:230970 http://www.chembase.cn/molecule-230970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,5-dimethylphenyl)-4-oxobutanoic acid
IUPAC Traditional name
4-(2,5-dimethylphenyl)-4-oxobutanoic acid
Synonyms
4-(2,5-Dimethyl-phenyl)-4-oxo-butyric acid
CAS Number
5394-59-2
MDL Number
MFCD00020537
PubChem SID
164286880
PubChem CID
220095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04481 external link Add to cart Please log in.
Data Source Data ID
PubChem 220095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3853345  H Acceptors
H Donor LogD (pH = 5.5) 1.2374679 
LogD (pH = 7.4) -0.5166659  Log P 2.3825989 
Molar Refractivity 57.4365 cm3 Polarizability 21.792873 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
81 - 83°C expand Show data source
Hydrophobicity(logP)
2.253 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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