3-methoxy-2-methylspiro[3.3]heptan-1-one

• ChemBase ID: 246148
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C12(C(=O)C(C1OC)C)CCC2
• Canonical SMILES: COC1C(C)C(=O)C21CCC2
• InChI: InChI=1S/C9H14O2/c1-6-7(10)9(4-3-5-9)8(6)11-2/h6,8H,3-5H2,1-2H3
• InChIKey: PJUMGKXWUAKDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methylspiro[3.3]heptan-1-one
• IUPAC Traditional name: 3-methoxy-2-methylspiro[3.3]heptan-1-one
• Synonyms: 3-methoxy-2-methylspiro[3.3]heptan-1-one

Database IDs

• MDL Number: MFCD23144230
• PubChem SID: 164302058
• PubChem CID: 71757894

CALCULATED PROPERTIES

• Acid pKa: 17.4967
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7901094
• LogD (pH = 7.4): 1.7901094
• Log P: 1.7901094
• Molar Refractivity: 41.6069 cm^3
• Polarizability: 16.619864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.452

Product Information

• Purity: 95%