methyl 2-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]acetate

• ChemBase ID: 271936
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(c(OCC(=O)OC)ccc(c1)/C=C/C)OC
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)OCC(=O)OC
• InChI: InChI=1S/C13H16O4/c1-4-5-10-6-7-11(12(8-10)15-2)17-9-13(14)16-3/h4-8H,9H2,1-3H3
• InChIKey: ADQWZZPCGOXVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]acetate
• IUPAC Traditional name: methyl 2-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]acetate
• Synonyms: methyl 2-[2-methoxy-4-(prop-1-en-1-yl)phenoxy]acetate

Database IDs

• MDL Number: MFCD12423954
• PubChem SID: 164327846
• PubChem CID: 37979329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4051178
• LogD (pH = 7.4): 2.4051178
• Log P: 2.4051178
• Molar Refractivity: 65.1979 cm^3
• Polarizability: 25.172543 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.671

Product Information

• Purity: 95%