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

• ChemBase ID: 120196
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(/C=C/c1cc(OCC(C)C)ccc1)O
• Canonical SMILES: CC(COc1cccc(c1)/C=C/C(=O)O)C
• InChI: InChI=1S/C13H16O3/c1-10(2)9-16-12-5-3-4-11(8-12)6-7-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b7-6+
• InChIKey: FFIZMHBCWSIBDN-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214549
• PubChem CID: 29018330

CALCULATED PROPERTIES

• Acid pKa: 3.9435608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6589803
• LogD (pH = 7.4): 0.032176185
• Log P: 3.2227182
• Molar Refractivity: 63.2673 cm^3
• Polarizability: 24.23286 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds