ammonium 2-[2-(6-methyl-4-methylideneoxan-2-yl)phenoxy]acetate

• ChemBase ID: 182770
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C1(OC(CC(=C)C1)C)c1c(OCC(=O)[O-])cccc1.[NH4+]
• Canonical SMILES: [O-]C(=O)COc1ccccc1C1CC(=C)CC(O1)C.[NH4+]
• InChI: InChI=1S/C15H18O4.H3N/c1-10-7-11(2)19-14(8-10)12-5-3-4-6-13(12)18-9-15(16)17;/h3-6,11,14H,1,7-9H2,2H3,(H,16,17);1H3
• InChIKey: WYPDNMRYHVDIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-[2-(6-methyl-4-methylideneoxan-2-yl)phenoxy]acetate
• IUPAC Traditional name: ammonium 2-[2-(6-methyl-4-methylideneoxan-2-yl)phenoxy]acetate

Database IDs

• PubChem SID: 164238680
• PubChem CID: 16395529

CALCULATED PROPERTIES

• Acid pKa: 3.9024816
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8321127
• LogD (pH = 7.4): -0.7768913
• Log P: 2.4354162
• Molar Refractivity: 81.5671 cm^3
• Polarizability: 27.702509 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH4+
• Description: Isomers (3:1)
• Classification: Rare Derivatives of Natural Compounds