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

• ChemBase ID: 188757
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c12oc(=O)cc(c1ccc(c2)OC/C=C(/CCC=C(C)C)\C)C
• Canonical SMILES: C/C(=C\COc1ccc2c(c1)oc(=O)cc2C)/CCC=C(C)C
• InChI: InChI=1S/C20H24O3/c1-14(2)6-5-7-15(3)10-11-22-17-8-9-18-16(4)12-20(21)23-19(18)13-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
• InChIKey: PFCHESZMLIVMTC-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244667
• PubChem CID: 1788982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9460435
• LogD (pH = 7.4): 4.9460435
• Log P: 4.9460435
• Molar Refractivity: 95.2146 cm^3
• Polarizability: 36.15975 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