2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 195668
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C17H18O5/c1-10(2)6-7-21-12-4-5-13-11(3)14(9-16(18)19)17(20)22-15(13)8-12/h4-6,8H,7,9H2,1-3H3,(H,18,19)
• InChIKey: HFWTWLVOTCMZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251578
• PubChem CID: 907202

CALCULATED PROPERTIES

• Acid pKa: 3.4595253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7756556
• LogD (pH = 7.4): -0.58087647
• Log P: 2.8062065
• Molar Refractivity: 82.0355 cm^3
• Polarizability: 31.39344 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds