7-butoxy-3,6-diethyl-4-methyl-2H-chromen-2-one

• ChemBase ID: 186149
• Molecular Formular: C18H24O3
• Molecular Mass: 288.38136
• Monoisotopic Mass: 288.17254463
• SMILES: c1(c2c(oc(=O)c1CC)cc(c(c2)CC)OCCCC)C
• Canonical SMILES: CCCCOc1cc2oc(=O)c(c(c2cc1CC)C)CC
• InChI: InChI=1S/C18H24O3/c1-5-8-9-20-16-11-17-15(10-13(16)6-2)12(4)14(7-3)18(19)21-17/h10-11H,5-9H2,1-4H3
• InChIKey: NORINUPIYYUUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butoxy-3,6-diethyl-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-butoxy-3,6-diethyl-4-methylchromen-2-one

Database IDs

• PubChem SID: 164242059
• PubChem CID: 1751509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.047091
• LogD (pH = 7.4): 5.047091
• Log P: 5.047091
• Molar Refractivity: 84.7677 cm^3
• Polarizability: 32.86989 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds