ethyl 2-[(2R)-oxiran-2-yl]acetate

• ChemBase ID: 89092
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O=C(C[C@@H]1CO1)OCC
• Canonical SMILES: CCOC(=O)C[C@@H]1CO1
• InChI: InChI=1S/C6H10O3/c1-2-8-6(7)3-5-4-9-5/h5H,2-4H2,1H3/t5-/m1/s1
• InChIKey: WHUSTVAXKRFVPD-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2R)-oxiran-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2R)-oxiran-2-yl]acetate
• Synonyms: Ethyl (S)-3,4-epoxybutanoate

Database IDs

• CAS Number: 112083-63-3
• MDL Number: MFCD00672889
• PubChem SID: 162075978
• PubChem CID: 11412396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23048961
• LogD (pH = 7.4): 0.23048961
• Log P: 0.23048961
• Molar Refractivity: 31.0154 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true