ethyl 4-fluoro-3-methylpent-2-enoate

• ChemBase ID: 100360
• Molecular Formular: C8H13FO2
• Molecular Mass: 160.1860232
• Monoisotopic Mass: 160.08995788
• SMILES: O(C(=O)/C=C(\C)/C(C)F)CC
• Canonical SMILES: CCOC(=O)/C=C(/C(F)C)\C
• InChI: InChI=1S/C8H13FO2/c1-4-11-8(10)5-6(2)7(3)9/h5,7H,4H2,1-3H3
• InChIKey: KERPLVDZOZNVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-fluoro-3-methylpent-2-enoate
• IUPAC Traditional name: ethyl 4-fluoro-3-methylpent-2-enoate
• Synonyms: Ethyl 4-fluoro-3-methylpent-2-en-1-oate

Database IDs

• MDL Number: MFCD09998197
• PubChem SID: 162087736
• PubChem CID: 5702865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9258746
• LogD (pH = 7.4): 1.9258746
• Log P: 1.9258746
• Molar Refractivity: 41.266 cm^3
• Polarizability: 15.727494 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-81°C/9mm

Safety Information

• Storage Warning: Irritant