2-[({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methoxy)methyl]oxirane

• ChemBase ID: 234388
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C12C(C(C1)CC=C2COCC1OC1)(C)C
• Canonical SMILES: CC1(C)C2CC=C(C1C2)COCC1CO1
• InChI: InChI=1S/C13H20O2/c1-13(2)10-4-3-9(12(13)5-10)6-14-7-11-8-15-11/h3,10-12H,4-8H2,1-2H3
• InChIKey: RBGNHUKDHOJNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methoxy)methyl]oxirane
• IUPAC Traditional name: 2-[({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methoxy)methyl]oxirane
• Synonyms: 2-{[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methoxy]methyl}oxirane

Database IDs

• MDL Number: MFCD09040950
• PubChem SID: 164290298
• PubChem CID: 4352706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0052834
• LogD (pH = 7.4): 2.0052834
• Log P: 2.0052834
• Molar Refractivity: 59.9929 cm^3
• Polarizability: 23.628159 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%