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5400-79-3 molecular structure
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ethyl 3-oxocyclopentane-1-carboxylate

ChemBase ID: 287231
Molecular Formular: C8H12O3
Molecular Mass: 156.17908
Monoisotopic Mass: 156.07864424
SMILES and InChIs

SMILES:
O=C(C1CC(=O)CC1)OCC
Canonical SMILES:
CCOC(=O)C1CCC(=O)C1
InChI:
InChI=1S/C8H12O3/c1-2-11-8(10)6-3-4-7(9)5-6/h6H,2-5H2,1H3
InChIKey:
VGJWAMLZUUGEQY-UHFFFAOYSA-N

Cite this record

CBID:287231 http://www.chembase.cn/molecule-287231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-oxocyclopentane-1-carboxylate
IUPAC Traditional name
ethyl 3-oxocyclopentane-1-carboxylate
Synonyms
Ethyl 3-oxocyclopentanecarboxylate
CAS Number
5400-79-3
PubChem SID
180672762
PubChem CID
223136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 223136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.569885  H Acceptors
H Donor LogD (pH = 5.5) 0.7690721 
LogD (pH = 7.4) 0.7690721  Log P 0.7690721 
Molar Refractivity 39.404 cm3 Polarizability 15.617719 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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