7-(hexyloxy)-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 190149
• Molecular Formular: C17H22O3
• Molecular Mass: 274.35478
• Monoisotopic Mass: 274.15689456
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)OCCCCCC)C)C
• Canonical SMILES: CCCCCCOc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H22O3/c1-4-5-6-7-10-19-14-8-9-15-12(2)13(3)17(18)20-16(15)11-14/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: CALFBHVMEHCWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(hexyloxy)-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(hexyloxy)-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164246059
• PubChem CID: 3766133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.53367
• LogD (pH = 7.4): 4.53367
• Log P: 4.53367
• Molar Refractivity: 79.7265 cm^3
• Polarizability: 31.104801 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds