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915923-74-9 molecular structure
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1-(2-ethylpiperidin-1-yl)butane-1,3-dione

ChemBase ID: 34290
Molecular Formular: C11H19NO2
Molecular Mass: 197.27406
Monoisotopic Mass: 197.14157885
SMILES and InChIs

SMILES:
C1CC(N(CC1)C(=O)CC(=O)C)CC
Canonical SMILES:
CCC1CCCCN1C(=O)CC(=O)C
InChI:
InChI=1S/C11H19NO2/c1-3-10-6-4-5-7-12(10)11(14)8-9(2)13/h10H,3-8H2,1-2H3
InChIKey:
HIRLALHAPSIRQO-UHFFFAOYSA-N

Cite this record

CBID:34290 http://www.chembase.cn/molecule-34290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethylpiperidin-1-yl)butane-1,3-dione
IUPAC Traditional name
1-(2-ethylpiperidin-1-yl)butane-1,3-dione
Synonyms
4-(2-Ethylpiperidin-1-yl)-4-oxobutan-2-one
4-(2-ethyl-1-piperidinyl)-4-oxo-2-butanone
CAS Number
915923-74-9
MDL Number
MFCD00457322
PubChem SID
160997597
PubChem CID
25219456

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219456 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.400537  H Acceptors
H Donor LogD (pH = 5.5) 1.4283758 
LogD (pH = 7.4) 1.4279481  Log P 1.4283813 
Molar Refractivity 55.2393 cm3 Polarizability 21.5472 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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