4-methylidene-1,3-dioxaspiro[4.5]decan-2-one

• ChemBase ID: 76737
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: O1C(=C)C2(OC1=O)CCCCC2
• Canonical SMILES: C=C1OC(=O)OC21CCCCC2
• InChI: InChI=1S/C9H12O3/c1-7-9(12-8(10)11-7)5-3-2-4-6-9/h1-6H2
• InChIKey: CJCSXIURLVVZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylidene-1,3-dioxaspiro[4.5]decan-2-one
• IUPAC Traditional name: 4-methylidene-1,3-dioxaspiro[4.5]decan-2-one
• Synonyms: 4-Methylene-1,3-dioxaspiro[4.5]decan-2-one

Database IDs

• MDL Number: MFCD01593659
• PubChem SID: 162041640
• PubChem CID: 685916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3135595
• LogD (pH = 7.4): 2.3135595
• Log P: 2.3135595
• Molar Refractivity: 42.7339 cm^3
• Polarizability: 17.09469 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant