spiro[3.3]heptan-2-one

• ChemBase ID: 241345
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C12(CC(=O)C1)CCC2
• Canonical SMILES: O=C1CC2(C1)CCC2
• InChI: InChI=1S/C7H10O/c8-6-4-7(5-6)2-1-3-7/h1-5H2
• InChIKey: AOAIWGRQECAIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[3.3]heptan-2-one
• IUPAC Traditional name: spiro[3.3]heptan-2-one
• Synonyms: spiro[3.3]heptan-2-one

Database IDs

• MDL Number: MFCD22421860
• PubChem SID: 164297255
• PubChem CID: 59814883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.166966
• LogD (pH = 7.4): 1.166966
• Log P: 1.166966
• Molar Refractivity: 30.8679 cm^3
• Polarizability: 12.236553 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.62

Product Information

• Purity: 95%