5,7-dihydroxy-4-methyl-3-propyl-2H-chromen-2-one

• ChemBase ID: 184281
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1(c2c(oc(=O)c1CCC)cc(cc2O)O)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C13H14O4/c1-3-4-9-7(2)12-10(15)5-8(14)6-11(12)17-13(9)16/h5-6,14-15H,3-4H2,1-2H3
• InChIKey: ULUBXAPSIALREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-4-methyl-3-propyl-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxy-4-methyl-3-propylchromen-2-one

Database IDs

• PubChem SID: 164240191
• PubChem CID: 5397911

CALCULATED PROPERTIES

• Acid pKa: 7.40853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7550166
• LogD (pH = 7.4): 2.4573116
• Log P: 2.7603114
• Molar Refractivity: 63.3515 cm^3
• Polarizability: 24.288239 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds