2-methoxy-4-(2-methylhex-5-en-3-yn-2-yl)phenol

• ChemBase ID: 185116
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: C(#CC=C)C(c1cc(c(cc1)O)OC)(C)C
• Canonical SMILES: C=CC#CC(c1ccc(c(c1)OC)O)(C)C
• InChI: InChI=1S/C14H16O2/c1-5-6-9-14(2,3)11-7-8-12(15)13(10-11)16-4/h5,7-8,10,15H,1H2,2-4H3
• InChIKey: NRNONKAIYSOBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(2-methylhex-5-en-3-yn-2-yl)phenol
• IUPAC Traditional name: 2-methoxy-4-(2-methylhex-5-en-3-yn-2-yl)phenol

Database IDs

• PubChem SID: 164241026
• PubChem CID: 1788326

CALCULATED PROPERTIES

• Acid pKa: 9.925219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.671474
• LogD (pH = 7.4): 3.6702046
• Log P: 3.6714902
• Molar Refractivity: 66.3765 cm^3
• Polarizability: 25.00742 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds