(2E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 234310
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C(=O)(/C=C/c1cc(c(OCC(C)C)cc1)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OCC(C)C
• InChI: InChI=1S/C14H18O4/c1-10(2)9-18-12-6-4-11(5-7-14(15)16)8-13(12)17-3/h4-8,10H,9H2,1-3H3,(H,15,16)/b7-5+
• InChIKey: MZXJPLQWXLYEGR-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-(4-isobutoxy-3-methoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD05267741
• PubChem SID: 164290220
• PubChem CID: 2098038

CALCULATED PROPERTIES

• Acid pKa: 3.7581658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3224384
• LogD (pH = 7.4): -0.21604902
• Log P: 3.0650468
• Molar Refractivity: 69.7305 cm^3
• Polarizability: 26.75924 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%