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3878-55-5 molecular structure
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4-methoxy-4-oxobutanoate

ChemBase ID: 796326
Molecular Formular: C5H7O4-
Molecular Mass: 131.10668
Monoisotopic Mass: 131.0344337
SMILES and InChIs

SMILES:
O=C(OC)CCC(=O)[O-]
Canonical SMILES:
[O-]C(=O)CCC(=O)OC
InChI:
InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1
InChIKey:
JDRMYOQETPMYQX-UHFFFAOYSA-M

Cite this record

CBID:796326 http://www.chembase.cn/molecule-796326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-4-oxobutanoate
IUPAC Traditional name
4-methoxy-4-oxobutanoate
Synonyms
Mono-Methyl Succinate
CAS Number
3878-55-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2319 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2319 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.053938  H Acceptors
H Donor LogD (pH = 5.5) -1.7103595 
LogD (pH = 7.4) -3.379909  Log P -0.2525889 
Molar Refractivity 39.1432 cm3 Polarizability 11.2780695 Å3
Polar Surface Area 66.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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