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14617-06-2 molecular structure
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4-(2,4-dimethoxyphenyl)-4-oxobutanoic acid

ChemBase ID: 17709
Molecular Formular: C12H14O5
Molecular Mass: 238.23656
Monoisotopic Mass: 238.08412355
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC)OC)C(=O)CCC(=O)O
Canonical SMILES:
COc1cc(OC)ccc1C(=O)CCC(=O)O
InChI:
InChI=1S/C12H14O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKey:
NRTGCJCRCNCNNC-UHFFFAOYSA-N

Cite this record

CBID:17709 http://www.chembase.cn/molecule-17709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4-dimethoxyphenyl)-4-oxobutanoic acid
IUPAC Traditional name
4-(2,4-dimethoxyphenyl)-4-oxobutanoic acid
Synonyms
4-(2,4-Dimethoxy-phenyl)-4-oxo-butyric acid
CAS Number
14617-06-2
MDL Number
MFCD01098010
PubChem SID
160981016
PubChem CID
238196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 238196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5068984  H Acceptors
H Donor LogD (pH = 5.5) -0.94462806 
LogD (pH = 7.4) -2.3329003  Log P 1.0404135 
Molar Refractivity 60.2805 cm3 Polarizability 23.363136 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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