6-hydroxy-2-(propan-2-ylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 114683
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(=C(C)C)Oc2c(C1=O)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)OC(=C(C)C)C2=O
• InChI: InChI=1S/C11H10O3/c1-6(2)11-10(13)8-4-3-7(12)5-9(8)14-11/h3-5,12H,1-2H3
• InChIKey: NCQXGIIVNMTXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(propan-2-ylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-hydroxy-2-(propan-2-ylidene)-1-benzofuran-3-one
• Synonyms: 6-Hydroxy-2-(1-methylethylidene)-1-benzofuran-3(2H)-one; 6-hydroxy-2-(propan-2-ylidene)benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD06494097
• PubChem SID: 162100245
• PubChem CID: 1785854

CALCULATED PROPERTIES

• Acid pKa: 7.656487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9225693
• LogD (pH = 7.4): 1.7358162
• Log P: 1.9255663
• Molar Refractivity: 53.2142 cm^3
• Polarizability: 19.897339 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.96

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds