(2E)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid

• ChemBase ID: 257519
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(/C=C/C(=O)O)cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1/C=C/C(=O)O)C
• InChI: InChI=1S/C12H14O2/c1-8-6-10(3)11(7-9(8)2)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)/b5-4+
• InChIKey: OUSXTDXBZCOQIT-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(2,4,5-trimethylphenyl)acrylic acid

Database IDs

• MDL Number: MFCD00075865
• PubChem SID: 164313429
• PubChem CID: 16770081

CALCULATED PROPERTIES

• Acid pKa: 4.8415627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9322925
• LogD (pH = 7.4): 1.1608222
• Log P: 3.6763504
• Molar Refractivity: 58.1835 cm^3
• Polarizability: 21.484623 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.686

Product Information

• Purity: 95%