8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-ol

• ChemBase ID: 277945
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1(C2C(C1O)CCCO2)(C)C
• Canonical SMILES: OC1C2CCCOC2C1(C)C
• InChI: InChI=1S/C9H16O2/c1-9(2)7(10)6-4-3-5-11-8(6)9/h6-8,10H,3-5H2,1-2H3
• InChIKey: OGUSPLVPTTWVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-ol
• IUPAC Traditional name: 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-ol
• Synonyms: 8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-ol

Database IDs

• MDL Number: MFCD20233458
• PubChem SID: 164333855
• PubChem CID: 522955

CALCULATED PROPERTIES

• Acid pKa: 14.453345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9244106
• LogD (pH = 7.4): 0.9244105
• Log P: 0.9244106
• Molar Refractivity: 42.4521 cm^3
• Polarizability: 17.163912 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%