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223123-57-7 molecular structure
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2-{4-[3-ethoxy-2-(ethoxycarbonyl)-2-methyl-3-oxopropyl]phenyl}acetic acid

ChemBase ID: 167019
Molecular Formular: C17H22O6
Molecular Mass: 322.35298
Monoisotopic Mass: 322.14163842
SMILES and InChIs

SMILES:
c1cc(ccc1CC(=O)O)CC(C(=O)OCC)(C(=O)OCC)C
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)CC(=O)O)C
InChI:
InChI=1S/C17H22O6/c1-4-22-15(20)17(3,16(21)23-5-2)11-13-8-6-12(7-9-13)10-14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKey:
XYAHFKQDELAIIC-UHFFFAOYSA-N

Cite this record

CBID:167019 http://www.chembase.cn/molecule-167019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[3-ethoxy-2-(ethoxycarbonyl)-2-methyl-3-oxopropyl]phenyl}acetic acid
IUPAC Traditional name
{4-[3-ethoxy-2-(ethoxycarbonyl)-2-methyl-3-oxopropyl]phenyl}acetic acid
Synonyms
2-(4-Carboxymethyl-benzyl)-2-methyl-malonic Acid Diethyl Ester
2-[[4-(Carboxymethyl)phenyl]methyl]-2-methyl-propanedioic Acid 1,3-Diethyl Ester
4-(2,2-Dicarboethoxy-propyl)phenylacetic Acid
CAS Number
223123-57-7
PubChem SID
162261152
PubChem CID
10782073

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D430990 external link Add to cart
PubChem 10782073 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10782073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8807468  H Acceptors
H Donor LogD (pH = 5.5) 1.3651502 
LogD (pH = 7.4) -0.23402351  Log P 2.9894083 
Molar Refractivity 83.1023 cm3 Polarizability 32.679184 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
77-78°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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