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86837-66-3 molecular structure
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5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid

ChemBase ID: 169595
Molecular Formular: C15H22O3
Molecular Mass: 250.33338
Monoisotopic Mass: 250.15689456
SMILES and InChIs

SMILES:
c1c(ccc(c1C)OCCCC(C)(C)C(=O)O)C
Canonical SMILES:
Cc1ccc(c(c1)C)OCCCC(C(=O)O)(C)C
InChI:
InChI=1S/C15H22O3/c1-11-6-7-13(12(2)10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKey:
STDPGZDKUIITHU-UHFFFAOYSA-N

Cite this record

CBID:169595 http://www.chembase.cn/molecule-169595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
IUPAC Traditional name
5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
Synonyms
5-(2,4-Dimethylphenoxy)-2,2-dimethylpentanoic Acid
Gemfibrozil Impurity
iso-Gemfibrozil (Gemfibrozil Impurity)
CAS Number
86837-66-3
PubChem SID
162263727
PubChem CID
29980747

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC G305745 external link Add to cart
PubChem 29980747 external link
Data Source Data ID Price
TRC
G305745 external link Add to cart Please log in.
Data Source Data ID
PubChem 29980747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.557652  H Acceptors
H Donor LogD (pH = 5.5) 3.4014564 
LogD (pH = 7.4) 1.6278507  Log P 4.3896437 
Molar Refractivity 71.8191 cm3 Polarizability 27.9333 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G305745 external link
Gemfibrozil impurity.

REFERENCES

REFERENCES

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  • • Haky, J.E., et al.: J. Chromatography, 264, 287 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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