2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxymethyl}oxirane

• ChemBase ID: 234779
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O1C(C1)COc1c(cc(/C=C/C)cc1)OC
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)OCC1CO1
• InChI: InChI=1S/C13H16O3/c1-3-4-10-5-6-12(13(7-10)14-2)16-9-11-8-15-11/h3-7,11H,8-9H2,1-2H3/b4-3+
• InChIKey: GRKBETVXAMQRSR-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxymethyl}oxirane
• IUPAC Traditional name: 2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxymethyl}oxirane
• Synonyms: 2-({2-methoxy-4-[(1E)-prop-1-enyl]phenoxy}methyl)oxirane

Database IDs

• MDL Number: MFCD06655049
• PubChem SID: 164290689
• PubChem CID: 5815977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6225069
• LogD (pH = 7.4): 2.6225069
• Log P: 2.6225069
• Molar Refractivity: 63.0889 cm^3
• Polarizability: 24.364014 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.62

Product Information

• Purity: 95%