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6289-46-9 molecular structure
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methyl 4-(acetyloxy)-2,5-dioxocyclohexane-1-carboxylate

ChemBase ID: 295906
Molecular Formular: C10H12O6
Molecular Mass: 228.19868
Monoisotopic Mass: 228.0633881
SMILES and InChIs

SMILES:
CC(=O)OC1CC(=O)C(CC1=O)C(=O)OC
Canonical SMILES:
COC(=O)C1CC(=O)C(CC1=O)OC(=O)C
InChI:
InChI=1S/C10H12O6/c1-5(11)16-9-4-7(12)6(3-8(9)13)10(14)15-2/h6,9H,3-4H2,1-2H3
InChIKey:
LDTXIOLQLXJPIO-UHFFFAOYSA-N

Cite this record

CBID:295906 http://www.chembase.cn/molecule-295906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(acetyloxy)-2,5-dioxocyclohexane-1-carboxylate
IUPAC Traditional name
methyl 4-(acetyloxy)-2,5-dioxocyclohexane-1-carboxylate
Synonyms
1,4-Cyclohexanedione-2,5-dicarboxylic acid dimethyl ester
Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylate
琥珀酰琥珀酸二甲酯
CAS Number
6289-46-9
EC Number
228-528-9
MDL Number
MFCD00001607
PubChem SID
180681437
PubChem CID
45925694

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 45925694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.046352  H Acceptors
H Donor LogD (pH = 5.5) 0.1488375 
LogD (pH = 7.4) 0.1478782  Log P -0.08448358 
Molar Refractivity 50.4393 cm3 Polarizability 20.316578 Å3
Polar Surface Area 86.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-156°C expand Show data source
TSCA Listed
expand Show data source
Purity
99+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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