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

• ChemBase ID: 184053
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: O1C(CC(=C)CC1C)c1ccc(cc1)O
• Canonical SMILES: CC1OC(CC(=C)C1)c1ccc(cc1)O
• InChI: InChI=1S/C13H16O2/c1-9-7-10(2)15-13(8-9)11-3-5-12(14)6-4-11/h3-6,10,13-14H,1,7-8H2,2H3
• InChIKey: HAROUZPXOIBJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239963
• PubChem CID: 579304

CALCULATED PROPERTIES

• Acid pKa: 9.472197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8114927
• LogD (pH = 7.4): 2.8078978
• Log P: 2.8115387
• Molar Refractivity: 60.1631 cm^3
• Polarizability: 23.543827 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds