2-methoxy-4-(2-methylhex-5-en-3-yn-2-yl)-1-(prop-2-en-1-yloxy)benzene

• ChemBase ID: 181743
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: C(#CC=C)C(c1cc(c(cc1)OCC=C)OC)(C)C
• Canonical SMILES: C=CCOc1ccc(cc1OC)C(C#CC=C)(C)C
• InChI: InChI=1S/C17H20O2/c1-6-8-11-17(3,4)14-9-10-15(19-12-7-2)16(13-14)18-5/h6-7,9-10,13H,1-2,12H2,3-5H3
• InChIKey: DYOJSVXEPQQESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(2-methylhex-5-en-3-yn-2-yl)-1-(prop-2-en-1-yloxy)benzene
• IUPAC Traditional name: 2-methoxy-4-(2-methylhex-5-en-3-yn-2-yl)-1-(prop-2-en-1-yloxy)benzene

Database IDs

• PubChem SID: 164237653
• PubChem CID: 3835893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.548634
• LogD (pH = 7.4): 4.548634
• Log P: 4.548634
• Molar Refractivity: 80.0215 cm^3
• Polarizability: 30.381168 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds