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5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
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ChemBase ID:
169595
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Molecular Formular:
C15H22O3
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Molecular Mass:
250.33338
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Monoisotopic Mass:
250.15689456
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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
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Cite this record
CBID:169595 http://www.chembase.cn/molecule-169595.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
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IUPAC Traditional name
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5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
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Synonyms
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5-(2,4-Dimethylphenoxy)-2,2-dimethylpentanoic Acid
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Gemfibrozil Impurity
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iso-Gemfibrozil (Gemfibrozil Impurity)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.557652
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.4014564
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LogD (pH = 7.4)
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1.6278507
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Log P
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4.3896437
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Molar Refractivity
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71.8191 cm3
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Polarizability
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27.9333 Å3
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Polar Surface Area
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46.53 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent