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3228-31-7 molecular structure
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1,1,2-triethyl 1-(2-cyanoethyl)-2-methylethane-1,1,2-tricarboxylate

ChemBase ID: 106925
Molecular Formular: C15H23NO6
Molecular Mass: 313.34622
Monoisotopic Mass: 313.15253746
SMILES and InChIs

SMILES:
CCOC(=O)C(C)C(CCC#N)(C(=O)OCC)C(=O)OCC
Canonical SMILES:
N#CCCC(C(C(=O)OCC)C)(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C15H23NO6/c1-5-20-12(17)11(4)15(9-8-10-16,13(18)21-6-2)14(19)22-7-3/h11H,5-9H2,1-4H3
InChIKey:
SIMLAXQBSRSEKJ-UHFFFAOYSA-N

Cite this record

CBID:106925 http://www.chembase.cn/molecule-106925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2-triethyl 1-(2-cyanoethyl)-2-methylethane-1,1,2-tricarboxylate
IUPAC Traditional name
1,1,2-triethyl 1-(2-cyanoethyl)-2-methylethane-1,1,2-tricarboxylate
Synonyms
TRIETHYL 1-CYANO-3,3,4-PENTANETRICARBOXYLATE
CAS Number
3228-31-7
PubChem SID
162087725
PubChem CID
252154

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05201926 external link Add to cart Please log in.
Data Source Data ID
PubChem 252154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.948757  H Acceptors
H Donor LogD (pH = 5.5) 1.5701469 
LogD (pH = 7.4) 1.5701469  Log P 1.5701469 
Molar Refractivity 77.304 cm3 Polarizability 30.621025 Å3
Polar Surface Area 102.69 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201926 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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