[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl acetate

• ChemBase ID: 193234
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(c(ccc(c1)COC(=O)C)OCC=C)OC
• Canonical SMILES: C=CCOc1ccc(cc1OC)COC(=O)C
• InChI: InChI=1S/C13H16O4/c1-4-7-16-12-6-5-11(8-13(12)15-3)9-17-10(2)14/h4-6,8H,1,7,9H2,2-3H3
• InChIKey: PMCRUVXPKPYGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl acetate
• IUPAC Traditional name: [3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl acetate

Database IDs

• PubChem SID: 164249144
• PubChem CID: 1792885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0629287
• LogD (pH = 7.4): 2.0629287
• Log P: 2.0629287
• Molar Refractivity: 64.1145 cm^3
• Polarizability: 25.096277 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds