3-methyl-3-(3-methylbut-2-enoyl)-2,3-dihydrofuran-2-one

• ChemBase ID: 306314
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C1=COC(=O)C1(C(=O)C=C(C)C)C
• Canonical SMILES: O=C(C1(C)C=COC1=O)C=C(C)C
• InChI: InChI=1S/C10H12O3/c1-7(2)6-8(11)10(3)4-5-13-9(10)12/h4-6H,1-3H3
• InChIKey: QMDWKXIXWKETSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(3-methylbut-2-enoyl)-2,3-dihydrofuran-2-one
• IUPAC Traditional name: 3-methyl-3-(3-methylbut-2-enoyl)furan-2-one
• Synonyms: BBP03126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1681383
• LogD (pH = 7.4): 2.1681383
• Log P: 2.1681383
• Molar Refractivity: 49.3482 cm^3
• Polarizability: 18.786781 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder