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1189708-84-6 molecular structure
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1,3-diethyl 2-(4-ethoxyphenyl)-2-(2H5)ethylpropanedioate

ChemBase ID: 167341
Molecular Formular: C17H24O5
Molecular Mass: 308.36946
Monoisotopic Mass: 308.16237387
SMILES and InChIs

SMILES:
c1cc(ccc1C(CC)(C(=O)OCC)C(=O)OCC)OCC
Canonical SMILES:
CCOc1ccc(cc1)C(C(=O)OCC)(C(=O)OCC)CC
InChI:
InChI=1S/C17H24O5/c1-5-17(15(18)21-7-3,16(19)22-8-4)13-9-11-14(12-10-13)20-6-2/h9-12H,5-8H2,1-4H3
InChIKey:
VJYAJCZEUGCPEH-UHFFFAOYSA-N

Cite this record

CBID:167341 http://www.chembase.cn/molecule-167341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(4-ethoxyphenyl)-2-(2H5)ethylpropanedioate
IUPAC Traditional name
1,3-diethyl 2-(4-ethoxyphenyl)-2-(2H5)ethylpropanedioate
Synonyms
2-(4-Ethoxyphenyl)-2-ethyl-propanedioic Acid 1,3-Diethyl Ester-d5
Diethyl 4-Ethoxyphenyl-(ethyl-d5)malonate
CAS Number
1189708-84-6
PubChem SID
162261474
PubChem CID
45039003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D444282 external link Add to cart
PubChem 45039003 external link
Data Source Data ID Price
TRC
D444282 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5507967  LogD (pH = 7.4) 3.5507967 
Log P 3.5507967  Molar Refractivity 83.0065 cm3
Polarizability 32.80101 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale-Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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