4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 90786
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: O=C(c1ccc(cc1)C1CCCCC1)/C=C/C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C16H18O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,19)
• InChIKey: YJJOPFUDTMESJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: 4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid
• Synonyms: 3-(4-Cyclohexylbenzoyl)acrylic acid 98%

Database IDs

• MDL Number: MFCD00075856
• PubChem SID: 162077517
• PubChem CID: 5702795

CALCULATED PROPERTIES

• Acid pKa: 2.9184935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2920603
• LogD (pH = 7.4): 0.3448104
• Log P: 3.828314
• Molar Refractivity: 74.6157 cm^3
• Polarizability: 28.25506 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true