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

• ChemBase ID: 248686
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O1C(C1)COc1c(cc(cc1)CC=C)OC
• Canonical SMILES: C=CCc1ccc(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/h3,5-7,11H,1,4,8-9H2,2H3
• InChIKey: KLJPDBDQSBKEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-4-(prop-2-en-1-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[2-methoxy-4-(prop-2-en-1-yl)phenoxymethyl]oxirane
• Synonyms: 2-[(4-allyl-2-methoxyphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD01552567
• PubChem SID: 164304596
• PubChem CID: 3630430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5977407
• LogD (pH = 7.4): 2.5977407
• Log P: 2.5977407
• Molar Refractivity: 62.0164 cm^3
• Polarizability: 24.289646 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%