2-[(cyclohex-3-en-1-ylmethoxy)methyl]oxirane

• ChemBase ID: 120626
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O1C(C1)COCC1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)COCC1CO1
• InChI: InChI=1S/C10H16O2/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-2,9-10H,3-8H2
• InChIKey: NTVWXHIDJCPOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclohex-3-en-1-ylmethoxy)methyl]oxirane
• IUPAC Traditional name: 2-[(cyclohex-3-en-1-ylmethoxy)methyl]oxirane
• Synonyms: 2-((cyclohex-3-en-1-ylmethoxy)methyl)oxirane

Database IDs

• PubChem SID: 162214979
• PubChem CID: 2771947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7181777
• LogD (pH = 7.4): 1.7181777
• Log P: 1.7181777
• Molar Refractivity: 48.6188 cm^3
• Polarizability: 18.832146 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true