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759-51-3 molecular structure
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ethyl (2Z)-2-cyano-3-methylpent-2-enoate

ChemBase ID: 165141
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
C(=C(\C(=O)OCC)/C#N)(\CC)/C
Canonical SMILES:
CCOC(=O)/C(=C(\CC)/C)/C#N
InChI:
InChI=1S/C9H13NO2/c1-4-7(3)8(6-10)9(11)12-5-2/h4-5H2,1-3H3/b8-7-
InChIKey:
WBPLDHMXQALQAT-FPLPWBNLSA-N

Cite this record

CBID:165141 http://www.chembase.cn/molecule-165141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2Z)-2-cyano-3-methylpent-2-enoate
IUPAC Traditional name
ethyl (2Z)-2-cyano-3-methylpent-2-enoate
Synonyms
(E/Z)-Ethyl 2-Cyano-3-methyl-2-pentenoate
NSC 67978
(E/Z)-2-Cyano-3-methyl-2-pentenoic Acid Ethyl Ester
CAS Number
759-51-3
PubChem SID
162259274
PubChem CID
6309073

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C987530 external link Add to cart
PubChem 6309073 external link
Data Source Data ID Price
TRC
C987530 external link Add to cart Please log in.
Data Source Data ID
PubChem 6309073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1554062  LogD (pH = 7.4) 2.1554062 
Log P 2.1554062  Molar Refractivity 46.4192 cm3
Polarizability 17.681908 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C987530 external link
Intermediate in the preparation of Ethosuximide.

REFERENCES

REFERENCES

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  • • Murray, W., et al.: Bioorg. Med. Chem. Lett., 3, 785 (1993)
  • • Schoen, U., et al.: J. Med. Chem., 41, 318 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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