2-ethyl-2-methyl-3-oxaspiro[5.5]undec-7-en-9-ol

• ChemBase ID: 184026
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C1=CC(CCC21CC(OCC2)(CC)C)O
• Canonical SMILES: CCC1(C)OCCC2(C1)CCC(C=C2)O
• InChI: InChI=1S/C13H22O2/c1-3-12(2)10-13(8-9-15-12)6-4-11(14)5-7-13/h4,6,11,14H,3,5,7-10H2,1-2H3
• InChIKey: MEELPUOSODYWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methyl-3-oxaspiro[5.5]undec-7-en-9-ol
• IUPAC Traditional name: 2-ethyl-2-methyl-3-oxaspiro[5.5]undec-7-en-9-ol

Database IDs

• PubChem SID: 164239936
• PubChem CID: 3724173

CALCULATED PROPERTIES

• Acid pKa: 17.244402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0589032
• LogD (pH = 7.4): 2.0589032
• Log P: 2.0589032
• Molar Refractivity: 62.3921 cm^3
• Polarizability: 24.285015 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds