3-methyl-5-phenylpent-2-enoic acid

• ChemBase ID: 266983
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C(=C(\CCc1ccccc1)/C)/C(=O)O
• Canonical SMILES: C/C(=C\C(=O)O)/CCc1ccccc1
• InChI: InChI=1S/C12H14O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,13,14)
• InChIKey: PKKDVUKRJTUHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenylpent-2-enoic acid
• IUPAC Traditional name: 3-methyl-5-phenylpent-2-enoic acid
• Synonyms: 3-methyl-5-phenylpent-2-enoic acid

Database IDs

• MDL Number: MFCD11172856
• PubChem SID: 164322893
• PubChem CID: 28791521

CALCULATED PROPERTIES

• Acid pKa: 5.0587068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6107693
• LogD (pH = 7.4): 0.8699
• Log P: 3.185885
• Molar Refractivity: 56.5439 cm^3
• Polarizability: 21.569818 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%