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MFCD00042934 molecular structure
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1,5-dimethyl 4-oxopent-2-enedioate

ChemBase ID: 92360
Molecular Formular: C7H8O5
Molecular Mass: 172.13542
Monoisotopic Mass: 172.03717336
SMILES and InChIs

SMILES:
O(C(=O)/C=C/C(=O)C(=O)OC)C
Canonical SMILES:
COC(=O)/C=C/C(=O)C(=O)OC
InChI:
InChI=1S/C7H8O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H,1-2H3
InChIKey:
AMBZDHXNCVCBRQ-UHFFFAOYSA-N

Cite this record

CBID:92360 http://www.chembase.cn/molecule-92360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl 4-oxopent-2-enedioate
IUPAC Traditional name
1,5-dimethyl 4-oxopent-2-enedioate
Synonyms
Dimethyl (2E)-4-oxopent-2-enedioate
MDL Number
MFCD00042934
PubChem SID
162079058
PubChem CID
11030285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11030285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0067601  LogD (pH = 7.4) 1.0067601 
Log P 1.0067601  Molar Refractivity 39.4912 cm3
Polarizability 15.158534 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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