7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethyl-8-methyl-2H-chromen-2-one

• ChemBase ID: 189172
• Molecular Formular: C22H28O3
• Molecular Mass: 340.45592
• Monoisotopic Mass: 340.20384476
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C22H28O3/c1-6-18-14-21(23)25-22-17(5)20(11-10-19(18)22)24-13-12-16(4)9-7-8-15(2)3/h8,10-12,14H,6-7,9,13H2,1-5H3/b16-12+
• InChIKey: WKUWGOFUKNHFDG-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethyl-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethyl-8-methylchromen-2-one

Database IDs

• PubChem SID: 164245082
• PubChem CID: 1789496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.904033
• LogD (pH = 7.4): 5.904033
• Log P: 5.904033
• Molar Refractivity: 104.8568 cm^3
• Polarizability: 39.772846 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