(3E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

• ChemBase ID: 119089
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: c1(c(c(c(cc1C)OC)C)C)/C=C/C(=O)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=O)C
• InChI: InChI=1S/C14H18O2/c1-9-8-14(16-5)12(4)11(3)13(9)7-6-10(2)15/h6-8H,1-5H3/b7-6+
• InChIKey: NMRRLIHKRCVLLQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one
• Synonyms: (E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

Database IDs

• PubChem SID: 162107305
• PubChem CID: 762510

CALCULATED PROPERTIES

• Acid pKa: 19.671747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8483047
• LogD (pH = 7.4): 3.8483047
• Log P: 3.8483047
• Molar Refractivity: 68.1978 cm^3
• Polarizability: 25.41628 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds