6-(4-methylphenyl)-4-oxohex-5-enoic acid

• ChemBase ID: 86156
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: O=C(CCC(=O)/C=C/c1ccc(cc1)C)O
• Canonical SMILES: OC(=O)CCC(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C13H14O3/c1-10-2-4-11(5-3-10)6-7-12(14)8-9-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)
• InChIKey: NEAWYNDZYLARBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenyl)-4-oxohex-5-enoic acid
• IUPAC Traditional name: 6-(4-methylphenyl)-4-oxohex-5-enoic acid
• Synonyms: 6-(4-methylphenyl)-4-oxohex-5-enoic acid

Database IDs

• MDL Number: MFCD00221033
• PubChem SID: 162073272
• PubChem CID: 5399107

CALCULATED PROPERTIES

• Acid pKa: 4.422494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.69313
• LogD (pH = 7.4): -0.0665645
• Log P: 2.8039958
• Molar Refractivity: 62.5455 cm^3
• Polarizability: 23.554531 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true