2-cyclohexylidene-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 120033
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: C1(=C2CCCCC2)Oc2c(C1=O)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)OC(=C1CCCCC1)C2=O
• InChI: InChI=1S/C14H14O3/c15-10-6-7-11-12(8-10)17-14(13(11)16)9-4-2-1-3-5-9/h6-8,15H,1-5H2
• InChIKey: AORXDXVOXDLFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylidene-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 2-cyclohexylidene-6-hydroxy-1-benzofuran-3-one
• Synonyms: 2-cyclohexylidene-6-hydroxybenzofuran-3(2H)-one

Database IDs

• PubChem SID: 162214386
• PubChem CID: 13217038

CALCULATED PROPERTIES

• Acid pKa: 7.6553373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7925415
• LogD (pH = 7.4): 2.6053908
• Log P: 2.7955463
• Molar Refractivity: 65.215 cm^3
• Polarizability: 24.689178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true