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90124-74-6 molecular structure
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ethyl (2E)-2-propylpent-2-enoate

ChemBase ID: 177061
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
CC/C=C(/C(=O)OCC)\CCC
Canonical SMILES:
CCC/C(=C\CC)/C(=O)OCC
InChI:
InChI=1S/C10H18O2/c1-4-7-9(8-5-2)10(11)12-6-3/h7H,4-6,8H2,1-3H3/b9-7+
InChIKey:
VGICYSRIICMHCP-VQHVLOKHSA-N

Cite this record

CBID:177061 http://www.chembase.cn/molecule-177061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-2-propylpent-2-enoate
IUPAC Traditional name
ethyl (2E)-2-propylpent-2-enoate
Synonyms
(E/Z)-2-Propyl-2-pentenoic Acid Ethyl Ester
CAS Number
90124-74-6
PubChem SID
164232971
PubChem CID
10909989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P838308 external link Add to cart
PubChem 10909989 external link
Data Source Data ID Price
TRC
P838308 external link Add to cart Please log in.
Data Source Data ID
PubChem 10909989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.384874  LogD (pH = 7.4) 3.384874 
Log P 3.384874  Molar Refractivity 50.6427 cm3
Polarizability 19.670214 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Colourless 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 - P838308 external link
Valproic Acid derivative.

REFERENCES

REFERENCES

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  • • McLean, M.J., et al.: J. Pharmacol. Exp. Ther., 237, 1001 (1986)
  • • Lee, R.D., et al.: J. Pharm. Sci., 78, 667 (1986)
  • • Mergen, F., et al.: J. Pharm. Pharmacol., 43, 815, (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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