4-methyl-7-(pentyloxy)-2H-chromen-2-one

• ChemBase ID: 189672
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCCCC)C
• Canonical SMILES: CCCCCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C15H18O3/c1-3-4-5-8-17-12-6-7-13-11(2)9-15(16)18-14(13)10-12/h6-7,9-10H,3-5,8H2,1-2H3
• InChIKey: KXVYRJHHMYXGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(pentyloxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-(pentyloxy)chromen-2-one

Database IDs

• PubChem SID: 164245582
• PubChem CID: 1555493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6935506
• LogD (pH = 7.4): 3.6935506
• Log P: 3.6935506
• Molar Refractivity: 70.7684 cm^3
• Polarizability: 27.41972 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds