propan-2-yl 2-[(4-methoxyphenyl)methoxy]acetate

• ChemBase ID: 237691
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C(=O)(OC(C)C)COCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COCC(=O)OC(C)C
• InChI: InChI=1S/C13H18O4/c1-10(2)17-13(14)9-16-8-11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3
• InChIKey: FBBFCZWEQKSRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(4-methoxyphenyl)methoxy]acetate
• IUPAC Traditional name: isopropyl 2-[(4-methoxyphenyl)methoxy]acetate
• Synonyms: propan-2-yl 2-[(4-methoxyphenyl)methoxy]acetate

Database IDs

• MDL Number: MFCD16214926
• PubChem SID: 164293601
• PubChem CID: 54949115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0886116
• LogD (pH = 7.4): 2.0886116
• Log P: 2.0886116
• Molar Refractivity: 64.1094 cm^3
• Polarizability: 25.356003 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%