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53823-02-2 molecular structure
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4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one

ChemBase ID: 304515
Molecular Formular: C15H20O3
Molecular Mass: 248.3175
Monoisotopic Mass: 248.1412445
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1C)C(=O)C(C2)(C)C)O)C)CCO
Canonical SMILES:
OCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C
InChI:
InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3
InChIKey:
IWRJCMQFEMXOML-UHFFFAOYSA-N

Cite this record

CBID:304515 http://www.chembase.cn/molecule-304515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Synonyms
Onitin
CAS Number
53823-02-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00726
Data Source Data ID Price
BioBioPha
BBP00726 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.591299  H Acceptors
H Donor LogD (pH = 5.5) 3.1801105 
LogD (pH = 7.4) 3.1773748  Log P 3.1801455 
Molar Refractivity 72.4354 cm3 Polarizability 27.21286 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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