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72010-18-5 molecular structure
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(2E)-2-propylpenta-2,4-dienoic acid

ChemBase ID: 177058
Molecular Formular: C8H12O2
Molecular Mass: 140.17968
Monoisotopic Mass: 140.08372962
SMILES and InChIs

SMILES:
C=C/C=C(/C(=O)O)\CCC
Canonical SMILES:
CCC/C(=C\C=C)/C(=O)O
InChI:
InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+
InChIKey:
UUILWXIBBZVJDU-FNORWQNLSA-N

Cite this record

CBID:177058 http://www.chembase.cn/molecule-177058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-propylpenta-2,4-dienoic acid
IUPAC Traditional name
2,4-diene-vpa
Synonyms
2,4-diene-VPA
(E,Z)-2-Propyl-2,4-pentadienoic Acid
CAS Number
72010-18-5
PubChem SID
164232968
PubChem CID
6441809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P838290 external link Add to cart
PubChem 6441809 external link
Data Source Data ID Price
TRC
P838290 external link Add to cart Please log in.
Data Source Data ID
PubChem 6441809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0865192  H Acceptors
H Donor LogD (pH = 5.5) 1.7899581 
LogD (pH = 7.4) 0.05490487  Log P 2.3448508 
Molar Refractivity 41.1691 cm3 Polarizability 15.490965 Å3
Polar Surface Area 37.3 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
Pale Yellow Oil expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere 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 - P838290 external link
A metabolite of Valproic Acid.

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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