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141419-94-5 molecular structure
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ethyl 4-oxooxane-3-carboxylate

ChemBase ID: 289323
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
CCOC(=O)C1COCCC1=O
Canonical SMILES:
CCOC(=O)C1COCCC1=O
InChI:
InChI=1S/C8H12O4/c1-2-12-8(10)6-5-11-4-3-7(6)9/h6H,2-5H2,1H3
InChIKey:
ZUJSLBBFQOCMFB-UHFFFAOYSA-N

Cite this record

CBID:289323 http://www.chembase.cn/molecule-289323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-oxooxane-3-carboxylate
IUPAC Traditional name
ethyl 4-oxooxane-3-carboxylate
Synonyms
Ethyl 4-oxotetrahydro-2H-pyran-3-carboxylate
CAS Number
141419-94-5
141419-94-512
MDL Number
MFCD13190006
PubChem SID
180674854
PubChem CID
19783095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19783095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.572984  H Acceptors
H Donor LogD (pH = 5.5) 0.34485745 
LogD (pH = 7.4) 0.342027  Log P 0.34489366 
Molar Refractivity 41.2973 cm3 Polarizability 16.363478 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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