7-butoxy-4-methyl-3-(3-methylbutyl)-2H-chromen-2-one

• ChemBase ID: 188995
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCCC)CCC(C)C
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(=O)c(c2C)CCC(C)C
• InChI: InChI=1S/C19H26O3/c1-5-6-11-21-15-8-10-16-14(4)17(9-7-13(2)3)19(20)22-18(16)12-15/h8,10,12-13H,5-7,9,11H2,1-4H3
• InChIKey: SJWAPVJLNYHBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butoxy-4-methyl-3-(3-methylbutyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-butoxy-4-methyl-3-(3-methylbutyl)chromen-2-one

Database IDs

• PubChem SID: 164244905
• PubChem CID: 3630507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2652574
• LogD (pH = 7.4): 5.2652574
• Log P: 5.2652574
• Molar Refractivity: 88.8761 cm^3
• Polarizability: 34.791817 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds