(2E)-3-(3-methoxy-2-propoxyphenyl)prop-2-enoic acid

• ChemBase ID: 119439
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=C\C(=O)O)/c1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C13H16O4/c1-3-9-17-13-10(7-8-12(14)15)5-4-6-11(13)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)/b8-7+
• InChIKey: KPSQXFCUDMQQNG-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-methoxy-2-propoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-methoxy-2-propoxyphenyl)prop-2-enoic acid
• Synonyms: (E)-3-(3-methoxy-2-propoxyphenyl)acrylic acid

Database IDs

• PubChem SID: 162107866
• PubChem CID: 2002063

CALCULATED PROPERTIES

• Acid pKa: 4.089651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2764512
• LogD (pH = 7.4): -0.40534157
• Log P: 2.7000742
• Molar Refractivity: 65.2589 cm^3
• Polarizability: 24.924063 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true