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61363-56-2 molecular structure
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oxane-3,5-dione

ChemBase ID: 287451
Molecular Formular: C5H6O3
Molecular Mass: 114.09934
Monoisotopic Mass: 114.03169405
SMILES and InChIs

SMILES:
O=C1CC(=O)COC1
Canonical SMILES:
O=C1COCC(=O)C1
InChI:
InChI=1S/C5H6O3/c6-4-1-5(7)3-8-2-4/h1-3H2
InChIKey:
SMIQVIXGQSMHKF-UHFFFAOYSA-N

Cite this record

CBID:287451 http://www.chembase.cn/molecule-287451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxane-3,5-dione
IUPAC Traditional name
oxane-3,5-dione
Synonyms
2H-Pyran-3,5(4H,6H)-dione
CAS Number
61363-56-2
MDL Number
MFCD09032525
PubChem SID
180672982
PubChem CID
325287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD149588 Please log in.
Data Source Data ID
PubChem 325287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.734613  H Acceptors
H Donor LogD (pH = 5.5) -0.97718626 
LogD (pH = 7.4) -2.6960773  Log P -0.14465874 
Molar Refractivity 25.9843 cm3 Polarizability 10.158289 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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