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34169-69-2 molecular structure
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6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one

ChemBase ID: 305608
Molecular Formular: C15H20O2
Molecular Mass: 232.3181
Monoisotopic Mass: 232.14632988
SMILES and InChIs

SMILES:
c1(c(cc2c(c1C)C(=O)C(C2)(C)C)C)CCO
Canonical SMILES:
OCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C
InChI:
InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3
InChIKey:
YKQBHPHKXJKKAB-UHFFFAOYSA-N

Cite this record

CBID:305608 http://www.chembase.cn/molecule-305608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Synonyms
Pterosin Z
CAS Number
34169-69-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02163
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.877002  H Acceptors
H Donor LogD (pH = 5.5) 3.4837108 
LogD (pH = 7.4) 3.4837108  Log P 3.4837108 
Molar Refractivity 70.4545 cm3 Polarizability 26.608896 Å3
Polar Surface Area 37.3 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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