3-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase ID: 198331
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCCC)CCC(=O)O
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C17H20O5/c1-3-4-9-21-12-5-6-13-11(2)14(7-8-16(18)19)17(20)22-15(13)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,19)
• InChIKey: PNOACZKAHUPUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-butoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-butoxy-4-methyl-2-oxochromen-3-yl)propanoic acid

Database IDs

• PubChem SID: 164254241
• PubChem CID: 1802120

CALCULATED PROPERTIES

• Acid pKa: 3.6533396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3695521
• LogD (pH = 7.4): -0.1102456
• Log P: 3.213428
• Molar Refractivity: 81.3919 cm^3
• Polarizability: 31.639353 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds