7-hydroxy-3-pentanoyl-2H-chromen-2-one

• ChemBase ID: 59804
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C14H14O4/c1-2-3-4-12(16)11-7-9-5-6-10(15)8-13(9)18-14(11)17/h5-8,15H,2-4H2,1H3
• InChIKey: HNGFGKVOBTXCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-pentanoyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-pentanoylchromen-2-one
• Synonyms: 7-Hydroxy-3-pentanoyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD08741893
• PubChem SID: 162064567
• PubChem CID: 16394927

CALCULATED PROPERTIES

• Acid pKa: 7.318415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9798303
• LogD (pH = 7.4): 2.6459265
• Log P: 2.986336
• Molar Refractivity: 66.9838 cm^3
• Polarizability: 25.593935 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false