(2Z,4E)-3-methyl-5-phenylpenta-2,4-dienoic acid

• ChemBase ID: 119156
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C(=C(\C=C\c1ccccc1)/C)\C(=O)O
• Canonical SMILES: OC(=O)/C=C(\C=C\c1ccccc1)/C
• InChI: InChI=1S/C12H12O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)/b8-7+,10-9-
• InChIKey: QBUCMPDJJMSFCR-GOJKSUSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
• IUPAC Traditional name: (2Z,4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
• Synonyms: (2Z,4E)-3-methyl-5-phenylpenta-2,4-dienoic acid

Database IDs

• PubChem SID: 162107340
• PubChem CID: 774942

CALCULATED PROPERTIES

• Acid pKa: 4.885789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1984727
• LogD (pH = 7.4): 0.4311525
• Log P: 2.9066632
• Molar Refractivity: 57.6605 cm^3
• Polarizability: 21.483023 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-0398

Z/E isomers