2,2-diethyl-3-methoxycyclobutan-1-ol

• ChemBase ID: 239227
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: C1(C(CC1OC)O)(CC)CC
• Canonical SMILES: COC1CC(C1(CC)CC)O
• InChI: InChI=1S/C9H18O2/c1-4-9(5-2)7(10)6-8(9)11-3/h7-8,10H,4-6H2,1-3H3
• InChIKey: WYWRFMVMTHVBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethyl-3-methoxycyclobutan-1-ol
• IUPAC Traditional name: 2,2-diethyl-3-methoxycyclobutan-1-ol
• Synonyms: 2,2-diethyl-3-methoxycyclobutan-1-ol

Database IDs

• MDL Number: MFCD21756146
• PubChem SID: 164295137
• PubChem CID: 66366681

CALCULATED PROPERTIES

• Acid pKa: 14.687227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3631886
• LogD (pH = 7.4): 1.3631885
• Log P: 1.3631886
• Molar Refractivity: 44.3683 cm^3
• Polarizability: 17.888466 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.258

Product Information

• Purity: 95%