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94142-97-9 molecular structure
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2-(1-hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione

ChemBase ID: 801091
Molecular Formular: C10H14O3
Molecular Mass: 182.21636
Monoisotopic Mass: 182.09429431
SMILES and InChIs

SMILES:
C1(=O)C(=C(C)O)C(=O)CC(C1)(C)C
Canonical SMILES:
CC(=C1C(=O)CC(CC1=O)(C)C)O
InChI:
InChI=1S/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h11H,4-5H2,1-3H3
InChIKey:
INFBGIBBJNAITK-UHFFFAOYSA-N

Cite this record

CBID:801091 http://www.chembase.cn/molecule-801091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione
IUPAC Traditional name
2-(1-hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione
Synonyms
2-(1-Hydroxy-ethylidene)-5,5-dimethyl-cyclohexane-1,3-dione
CAS Number
94142-97-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17375 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17375 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.109949  H Acceptors
H Donor LogD (pH = 5.5) -0.0630396 
LogD (pH = 7.4) -1.7514468  Log P 1.3412117 
Molar Refractivity 50.139 cm3 Polarizability 18.962242 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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