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

• ChemBase ID: 59748
• Molecular Formular: C19H24O5
• Molecular Mass: 332.39086
• Monoisotopic Mass: 332.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)O
• InChI: InChI=1S/C19H24O5/c1-4-5-6-7-8-15-12(2)14-9-10-16(23-11-17(20)21)13(3)18(14)24-19(15)22/h9-10H,4-8,11H2,1-3H3,(H,20,21)
• InChIKey: XVWAHGIUZVRYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03016390
• PubChem SID: 162064511
• PubChem CID: 7013187

CALCULATED PROPERTIES

• Acid pKa: 3.2665675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3203475
• LogD (pH = 7.4): 1.1019115
• Log P: 4.5348816
• Molar Refractivity: 90.7817 cm^3
• Polarizability: 35.237793 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds