(2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoic acid

• ChemBase ID: 121738
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: C(=C(\C=C\c1cc2c(cc1)cccc2)/C)/C(=O)O
• Canonical SMILES: OC(=O)/C=C(/C=C/c1ccc2c(c1)cccc2)\C
• InChI: InChI=1S/C16H14O2/c1-12(10-16(17)18)6-7-13-8-9-14-4-2-3-5-15(14)11-13/h2-11H,1H3,(H,17,18)/b7-6+,12-10+
• InChIKey: GGDBPPNSJOGAGG-AOQSKOSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoic acid
• IUPAC Traditional name: (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoic acid
• Synonyms: (2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoic acid

Database IDs

• PubChem SID: 162216091
• PubChem CID: 1897057

CALCULATED PROPERTIES

• Acid pKa: 4.8432527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1534648
• LogD (pH = 7.4): 1.3821338
• Log P: 3.8961399
• Molar Refractivity: 74.1107 cm^3
• Polarizability: 29.056213 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true