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5746-90-7 molecular structure
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(2E)-3-methylpent-2-enedioic acid

ChemBase ID: 120225
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
C(=C(\CC(=O)O)/C)/C(=O)O
Canonical SMILES:
OC(=O)C/C(=C/C(=O)O)/C
InChI:
InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
InChIKey:
WKRBKYFIJPGYQC-DUXPYHPUSA-N

Cite this record

CBID:120225 http://www.chembase.cn/molecule-120225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-methylpent-2-enedioic acid
3-methylpent-2-enedioic acid
IUPAC Traditional name
β-methylglutaconic acid
3-methyl-2-pentenedioic acid
Synonyms
(E)-3-methylpent-2-enedioic acid
(E)-3-Methylglutaconic acid
3-methyl-2-pentenedioic acid
3-Methylglutaconic acid
CAS Number
5746-90-7
PubChem SID
162214578
PubChem CID
99884
1551553
CHEBI ID
37245
Chemspider ID
1267861
MeSH Name
3-methylglutaconic+acid
Wikipedia Title
3-Methylglutaconic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.854151  H Acceptors
H Donor LogD (pH = 5.5) -2.252981 
LogD (pH = 7.4) -5.655749  Log P 0.28727046 
Molar Refractivity 33.5133 cm3 Polarizability 12.716628 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

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