ethyl (2S)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate

• ChemBase ID: 100200
• Molecular Formular: C9H13F3O3
• Molecular Mass: 226.1929296
• Monoisotopic Mass: 226.08167894
• SMILES: O(CC)C(=O)[C@](CC(=C)C)(O)C(F)(F)F
• Canonical SMILES: CCOC(=O)[C@](C(F)(F)F)(CC(=C)C)O
• InChI: InChI=1S/C9H13F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h14H,2,4-5H2,1,3H3/t8-/m0/s1
• InChIKey: OUJRZMYAWPFRSV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• IUPAC Traditional name: ethyl (2S)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• Synonyms: (2R)-2-(Ethoxycarbonyl)-1,1,1-trifluoro-4-methylpent-4-en-2-ol; Ethyl (2R)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate

Database IDs

• CAS Number: 887375-49-7
• PubChem SID: 162086510
• PubChem CID: 26985923

CALCULATED PROPERTIES

• Acid pKa: 8.907754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9682214
• LogD (pH = 7.4): 1.9551193
• Log P: 1.9683911
• Molar Refractivity: 47.2234 cm^3
• Polarizability: 17.991035 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant