7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase ID: 187579
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: o1c2cc(OC3C(=O)CCCC3)ccc2ccc1=O
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C15H14O4/c16-12-3-1-2-4-13(12)18-11-7-5-10-6-8-15(17)19-14(10)9-11/h5-9,13H,1-4H2
• InChIKey: OMHVDZSJVYESCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2-oxocyclohexyl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164243489
• PubChem CID: 3811175

CALCULATED PROPERTIES

• Acid pKa: 19.12557
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7613938
• LogD (pH = 7.4): 2.7613938
• Log P: 2.7613938
• Molar Refractivity: 69.4901 cm^3
• Polarizability: 26.780134 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds