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6236-08-4 molecular structure
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2-methyl-3-oxopropanoic acid

ChemBase ID: 125278
Molecular Formular: C4H6O3
Molecular Mass: 102.08864
Monoisotopic Mass: 102.03169405
SMILES and InChIs

SMILES:
O=CC(C(=O)O)C
Canonical SMILES:
O=CC(C(=O)O)C
InChI:
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
InChIKey:
VOKUMXABRRXHAR-UHFFFAOYSA-N

Cite this record

CBID:125278 http://www.chembase.cn/molecule-125278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-oxopropanoic acid
IUPAC Traditional name
methylmalonate semialdehyde
Synonyms
2-Methyl-3-oxopropanoic acid
Methylmalonate semialdehyde
CAS Number
6236-08-4
PubChem SID
162219628
PubChem CID
296
CHEBI ID
16256
Chemspider ID
290
KEGG ID
C00349
Wikipedia Title
2-Methyl-3-oxopropanoic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.983844  H Acceptors
H Donor LogD (pH = 5.5) -1.4717462 
LogD (pH = 7.4) -3.1150105  Log P 0.053252757 
Molar Refractivity 22.6369 cm3 Polarizability 8.816896 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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