ethyl (2E)-2-propylpent-2-enoate

• ChemBase ID: 177061
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 90124-74-6
• PubChem SID: 164232971
• PubChem CID: 10909989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.384874
• LogD (pH = 7.4): 3.384874
• Log P: 3.384874
• Molar Refractivity: 50.6427 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - P838308

Valproic Acid derivative.

REFERENCES

• 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)