(3E)-4-(3-methoxyphenyl)but-3-en-2-one

• ChemBase ID: 248688
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=C\c1cc(OC)ccc1)/C(=O)C
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)C
• InChI: InChI=1S/C11H12O2/c1-9(12)6-7-10-4-3-5-11(8-10)13-2/h3-8H,1-2H3/b7-6+
• InChIKey: NGEZPLCPKXKLQQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3-methoxyphenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(3-methoxyphenyl)but-3-en-2-one
• Synonyms: (3E)-4-(3-methoxyphenyl)but-3-en-2-one

Database IDs

• CAS Number: 20766-31-8
• MDL Number: MFCD00136261
• PubChem SID: 164304598
• PubChem CID: 2560578

CALCULATED PROPERTIES

• Acid pKa: 19.683403
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3080406
• LogD (pH = 7.4): 2.3080406
• Log P: 2.3080406
• Molar Refractivity: 53.0742 cm^3
• Polarizability: 20.118097 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%