(5E)-6-phenylhex-5-enoic acid

• ChemBase ID: 176579
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1ccccc1/C=C/CCCC(=O)O
• Canonical SMILES: OC(=O)CCC/C=C/c1ccccc1
• InChI: InChI=1S/C12H14O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2,(H,13,14)/b9-5+
• InChIKey: GPGLPAFSJGVMEH-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-6-phenylhex-5-enoic acid
• IUPAC Traditional name: (5E)-6-phenylhex-5-enoic acid
• Synonyms: 6-Phenyl-5-hexenoic Acid

Database IDs

• CAS Number: 16424-56-9
• PubChem SID: 164232489
• PubChem CID: 11769328

CALCULATED PROPERTIES

• Acid pKa: 4.74651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2867274
• LogD (pH = 7.4): 0.5098438
• Log P: 3.110047
• Molar Refractivity: 56.8862 cm^3
• Polarizability: 21.721676 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellowish Oil