2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 119707
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)O)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)O
• InChI: InChI=1S/C17H18O5/c1-9(2)8-21-13-5-10(3)6-14-16(13)11(4)12(7-15(18)19)17(20)22-14/h5-6H,1,7-8H2,2-4H3,(H,18,19)
• InChIKey: SRBOONZYUSJNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid
• Synonyms: 2-(4,7-dimethyl-5-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162107746
• PubChem CID: 2963552

CALCULATED PROPERTIES

• Acid pKa: 3.7300353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1632048
• LogD (pH = 7.4): -0.36012936
• Log P: 2.932993
• Molar Refractivity: 81.4032 cm^3
• Polarizability: 31.320383 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