6-(decyloxy)-4-methyl-2H-chromen-2-one

• ChemBase ID: 191515
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)OCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCOc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C20H28O3/c1-3-4-5-6-7-8-9-10-13-22-17-11-12-19-18(15-17)16(2)14-20(21)23-19/h11-12,14-15H,3-10,13H2,1-2H3
• InChIKey: OZUWUAXLTAUBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(decyloxy)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-(decyloxy)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164247425
• PubChem CID: 3818631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9163938
• LogD (pH = 7.4): 5.9163938
• Log P: 5.9163938
• Molar Refractivity: 93.7734 cm^3
• Polarizability: 36.636078 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds