3-(2-oxopentyl)-2H-chromen-2-one

• ChemBase ID: 185430
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(c(=O)oc2c(c1)cccc2)CC(=O)CCC
• Canonical SMILES: CCCC(=O)Cc1cc2ccccc2oc1=O
• InChI: InChI=1S/C14H14O3/c1-2-5-12(15)9-11-8-10-6-3-4-7-13(10)17-14(11)16/h3-4,6-8H,2,5,9H2,1H3
• InChIKey: BECPBGQTBYHGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopentyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-oxopentyl)chromen-2-one

Database IDs

• PubChem SID: 164241340
• PubChem CID: 928959

CALCULATED PROPERTIES

• Acid pKa: 11.979689
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.777967
• LogD (pH = 7.4): 2.7779555
• Log P: 2.777967
• Molar Refractivity: 64.9511 cm^3
• Polarizability: 24.976503 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds