3,3-dimethyl-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 241989
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O1C2C1CCC(C2)(C)C
• Canonical SMILES: CC1(C)CCC2C(C1)O2
• InChI: InChI=1S/C8H14O/c1-8(2)4-3-6-7(5-8)9-6/h6-7H,3-5H2,1-2H3
• InChIKey: WXICLKYYGYQIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: 3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
• Synonyms: 3,3-dimethyl-7-oxabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD20319625
• PubChem SID: 164297899
• PubChem CID: 54351962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9545597
• LogD (pH = 7.4): 1.9545597
• Log P: 1.9545597
• Molar Refractivity: 36.1506 cm^3
• Polarizability: 14.698139 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%