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7693-82-5 molecular structure
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4-decyl-1,3-oxazolidin-2-one

ChemBase ID: 88494
Molecular Formular: C13H25NO2
Molecular Mass: 227.3431
Monoisotopic Mass: 227.18852905
SMILES and InChIs

SMILES:
N1C(=O)OCC1CCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCC1COC(=O)N1
InChI:
InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-12-11-16-13(15)14-12/h12H,2-11H2,1H3,(H,14,15)
InChIKey:
IUWVYVOQTFVXKL-UHFFFAOYSA-N

Cite this record

CBID:88494 http://www.chembase.cn/molecule-88494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-decyl-1,3-oxazolidin-2-one
IUPAC Traditional name
4-decyl-1,3-oxazolidin-2-one
Synonyms
4-(Dec-1-yl)-2-oxo-1,3-oxazolidine
4-(Dec-1-yl)-1,3-oxazolidin-2-one
CAS Number
7693-82-5
PubChem SID
162075440
PubChem CID
10220190

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 10220190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.384887  H Acceptors
H Donor LogD (pH = 5.5) 4.136801 
LogD (pH = 7.4) 4.1368003  Log P 4.136801 
Molar Refractivity 64.768 cm3 Polarizability 25.84365 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
31.5-32.5°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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