2-(6-methyl-4-methylideneoxan-2-yl)phenol

• ChemBase ID: 186175
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1(OC(CC(=C)C1)C)c1c(O)cccc1
• Canonical SMILES: C=C1CC(C)OC(C1)c1ccccc1O
• InChI: InChI=1S/C13H16O2/c1-9-7-10(2)15-13(8-9)11-5-3-4-6-12(11)14/h3-6,10,13-14H,1,7-8H2,2H3
• InChIKey: OXEQMFZIMUHRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-4-methylideneoxan-2-yl)phenol
• IUPAC Traditional name: 2-(6-methyl-4-methylideneoxan-2-yl)phenol

Database IDs

• PubChem SID: 164242085
• PubChem CID: 4669229

CALCULATED PROPERTIES

• Acid pKa: 9.084759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8114264
• LogD (pH = 7.4): 2.802711
• Log P: 2.8115387
• Molar Refractivity: 60.1631 cm^3
• Polarizability: 23.544168 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds