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162214533 molecular structure
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5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione

ChemBase ID: 120180
Molecular Formular: C12H18O3
Molecular Mass: 210.26952
Monoisotopic Mass: 210.12559444
SMILES and InChIs

SMILES:
C1(C(=O)CC(CC1=O)(C)C)CCC(=O)C
Canonical SMILES:
CC(=O)CCC1C(=O)CC(CC1=O)(C)C
InChI:
InChI=1S/C12H18O3/c1-8(13)4-5-9-10(14)6-12(2,3)7-11(9)15/h9H,4-7H2,1-3H3
InChIKey:
WEKUHYLZXWCHEE-UHFFFAOYSA-N

Cite this record

CBID:120180 http://www.chembase.cn/molecule-120180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione
IUPAC Traditional name
5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione
Synonyms
5,5-dimethyl-2-(3-oxobutyl)cyclohexane-1,3-dione
PubChem SID
162214533
PubChem CID
11298769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 11298769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.440948  H Acceptors
H Donor LogD (pH = 5.5) 1.8494351 
LogD (pH = 7.4) 1.8455817  Log P 1.8494844 
Molar Refractivity 56.9573 cm3 Polarizability 22.33519 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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