(1E)-1-ethoxypent-1-en-3-one

• ChemBase ID: 168244
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(C(=O)/C=C/OCC)C
• Canonical SMILES: CCO/C=C/C(=O)CC
• InChI: InChI=1S/C7H12O2/c1-3-7(8)5-6-9-4-2/h5-6H,3-4H2,1-2H3/b6-5+
• InChIKey: YMCSAYVUHVKCMT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-ethoxypent-1-en-3-one
• IUPAC Traditional name: (1E)-1-ethoxypent-1-en-3-one
• Synonyms: (E)-1-Ethoxy-1-penten-3-one

Database IDs

• CAS Number: 79317-83-2
• PubChem SID: 162262376
• PubChem CID: 71316471

CALCULATED PROPERTIES

• Acid pKa: 19.968044
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4423316
• LogD (pH = 7.4): 1.4423316
• Log P: 1.4423316
• Molar Refractivity: 36.9469 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate