3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 195337
• Molecular Formular: C19H22O5
• Molecular Mass: 330.37498
• Monoisotopic Mass: 330.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C19H22O5/c1-11(2)9-10-23-16-7-5-14-12(3)15(6-8-17(20)21)19(22)24-18(14)13(16)4/h5,7,9H,6,8,10H2,1-4H3,(H,20,21)
• InChIKey: JUBVHMXVQKLSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC Traditional name: 3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoic acid

Database IDs

• PubChem SID: 164251247
• PubChem CID: 907142

CALCULATED PROPERTIES

• Acid pKa: 3.7980387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0601065
• LogD (pH = 7.4): 0.5009143
• Log P: 3.7641964
• Molar Refractivity: 91.6777 cm^3
• Polarizability: 34.993443 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds