2-(2-tert-butyl-4-methoxyphenoxymethyl)oxirane

• ChemBase ID: 234770
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: O1C(C1)COc1c(C(C)(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)C(C)(C)C)OCC1CO1
• InChI: InChI=1S/C14H20O3/c1-14(2,3)12-7-10(15-4)5-6-13(12)17-9-11-8-16-11/h5-7,11H,8-9H2,1-4H3
• InChIKey: RRKQNGXFJBCGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-tert-butyl-4-methoxyphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(2-tert-butyl-4-methoxyphenoxymethyl)oxirane
• Synonyms: 2-[(2-tert-butyl-4-methoxyphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD07324825
• PubChem SID: 164290680
• PubChem CID: 3336140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0442262
• LogD (pH = 7.4): 3.0442262
• Log P: 3.0442262
• Molar Refractivity: 66.395 cm^3
• Polarizability: 26.295115 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.543

Product Information

• Purity: 95%