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164255957 molecular structure
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methyl (2E)-2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoate

ChemBase ID: 200047
Molecular Formular: C12H12O5
Molecular Mass: 236.22068
Monoisotopic Mass: 236.06847348
SMILES and InChIs

SMILES:
C(=C(\C(=O)OC)/O)\C(=O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)/C=C(\C(=O)OC)/O
InChI:
InChI=1S/C12H12O5/c1-16-9-5-3-8(4-6-9)10(13)7-11(14)12(15)17-2/h3-7,14H,1-2H3/b11-7+
InChIKey:
RPIBQMMONXDJAL-YRNVUSSQSA-N

Cite this record

CBID:200047 http://www.chembase.cn/molecule-200047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoate
IUPAC Traditional name
methyl (2E)-2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem SID
164255957
PubChem CID
5494084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5494084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.379232  H Acceptors
H Donor LogD (pH = 5.5) 1.4162174 
LogD (pH = 7.4) 1.415769  Log P 1.4162232 
Molar Refractivity 61.6238 cm3 Polarizability 23.30012 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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