4-methyl-2-oxo-2H-chromen-7-yl dodecanoate

• ChemBase ID: 102619
• Molecular Formular: C22H30O4
• Molecular Mass: 358.4712
• Monoisotopic Mass: 358.21440944
• SMILES: CCCCCCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: CCCCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-21(23)25-18-13-14-19-17(2)15-22(24)26-20(19)16-18/h13-16H,3-12H2,1-2H3
• InChIKey: KDECSHRKPUAALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl dodecanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl dodecanoate
• Synonyms: 4-METHYLUMBELLIFERYL LAURATE

Database IDs

• CAS Number: 66185-71-5
• EC Number: 266-227-4
• PubChem SID: 162088159
• PubChem CID: 600674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.391669
• LogD (pH = 7.4): 6.391669
• Log P: 6.391669
• Molar Refractivity: 102.9989 cm^3
• Polarizability: 40.37893 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 58-59°C

Safety Information

• Storage Condition: 0°C