2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59829
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)O)C
• InChI: InChI=1S/C20H26O5/c1-5-6-7-8-9-16-12(2)15-10-11-17(24-14(4)19(21)22)13(3)18(15)25-20(16)23/h10-11,14H,5-9H2,1-4H3,(H,21,22)
• InChIKey: LSTHDERFUSCPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-((3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid; 2-[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)-oxy]propanoic acid

Database IDs

• MDL Number: MFCD03016391
• PubChem SID: 162064592
• PubChem CID: 16394753

CALCULATED PROPERTIES

• Acid pKa: 3.31385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.933942
• LogD (pH = 7.4): 1.6805153
• Log P: 5.103646
• Molar Refractivity: 95.2756 cm^3
• Polarizability: 37.075005 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds