3-(2-methoxyphenyl)-2-methylprop-2-enoic acid

• ChemBase ID: 109297
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: COc1ccccc1/C=C(\C)/C(=O)O
• Canonical SMILES: COc1ccccc1/C=C(/C(=O)O)\C
• InChI: InChI=1S/C11H12O3/c1-8(11(12)13)7-9-5-3-4-6-10(9)14-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: JKCOQORKEFKVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-2-methylprop-2-enoic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)-2-methylprop-2-enoic acid
• Synonyms: O-METHOXY-α-METHYLCINNAMIC ACID

Database IDs

• CAS Number: 3368-15-8
• PubChem SID: 162095006
• PubChem CID: 5385649

CALCULATED PROPERTIES

• Acid pKa: 4.3786693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2226671
• LogD (pH = 7.4): -0.53038853
• Log P: 2.3739655
• Molar Refractivity: 53.8802 cm^3
• Polarizability: 20.554018 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210517

MP Biomedicals Rare Chemical collection