2-[3-methyl-4-(propan-2-yl)phenoxymethyl]oxirane

• ChemBase ID: 120627
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O1C(C1)COc1cc(c(cc1)C(C)C)C
• Canonical SMILES: CC(c1ccc(cc1C)OCC1CO1)C
• InChI: InChI=1S/C13H18O2/c1-9(2)13-5-4-11(6-10(13)3)14-7-12-8-15-12/h4-6,9,12H,7-8H2,1-3H3
• InChIKey: PPXMLAKSCDVFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-4-(propan-2-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-(4-isopropyl-3-methylphenoxymethyl)oxirane
• Synonyms: 2-((4-isopropyl-3-methylphenoxy)methyl)oxirane

Database IDs

• PubChem SID: 162214980
• PubChem CID: 2771948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4152718
• LogD (pH = 7.4): 3.4152718
• Log P: 3.4152718
• Molar Refractivity: 60.4979 cm^3
• Polarizability: 23.703405 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true