2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59861
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)O)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)O)C
• InChI: InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)
• InChIKey: CIESTRWQJLTKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanoic acid; 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanoic acid; 2-[(8-Methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-propanoic acid; 2-((8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy)propanoic acid

Database IDs

• CAS Number: 438027-08-8
• MDL Number: MFCD02932373
• PubChem SID: 162064624
• PubChem CID: 3826456

CALCULATED PROPERTIES

• Acid pKa: 3.3152108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2059788
• LogD (pH = 7.4): -0.048445337
• Log P: 3.3743892
• Molar Refractivity: 77.1155 cm^3
• Polarizability: 29.731762 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds