methyl 3-methyl-2-phenylbut-2-enoate

• ChemBase ID: 83500
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O=C(C(=C(C)C)c1ccccc1)OC
• Canonical SMILES: COC(=O)C(=C(C)C)c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-9(2)11(12(13)14-3)10-7-5-4-6-8-10/h4-8H,1-3H3
• InChIKey: YUOZTXHDHOQARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-2-phenylbut-2-enoate
• IUPAC Traditional name: methyl 3-methyl-2-phenylbut-2-enoate
• Synonyms: methyl 3-methyl-2-phenylbut-2-enoate

Database IDs

• MDL Number: MFCD00101840
• PubChem SID: 162070618
• PubChem CID: 2780403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2102587
• LogD (pH = 7.4): 3.2102587
• Log P: 3.2102587
• Molar Refractivity: 56.4681 cm^3
• Polarizability: 21.971748 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true