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24740-88-3 molecular structure
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4-oxohex-2-enedioic acid

ChemBase ID: 128188
Molecular Formular: C6H6O5
Molecular Mass: 158.10884
Monoisotopic Mass: 158.02152329
SMILES and InChIs

SMILES:
OC(=O)CC(=O)C=CC(=O)O
Canonical SMILES:
OC(=O)C=CC(=O)CC(=O)O
InChI:
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)
InChIKey:
SOXXPQLIZIPMIZ-UHFFFAOYSA-N

Cite this record

CBID:128188 http://www.chembase.cn/molecule-128188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxohex-2-enedioic acid
IUPAC Traditional name
4-oxohex-2-enedioic acid
Synonyms
2-Maleylacetic acid
Maleoylacetic acid
Maleylacetic acid
CAS Number
24740-88-3
Beilstein Number
8404489
PubChem SID
162222499
PubChem CID
5462172
419
CHEBI ID
19672
Chemspider ID
4575314
KEGG ID
C02222
MeSH Name
Maleoylacetic+acid
Wikipedia Title
Maleylacetic_acid

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7117674  H Acceptors
H Donor LogD (pH = 5.5) -4.1907887 
LogD (pH = 7.4) -6.571296  Log P 0.18093964 
Molar Refractivity 34.5022 cm3 Polarizability 12.906476 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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