7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 11307
• Molecular Formular: C11H16O5
• Molecular Mass: 228.24174
• Monoisotopic Mass: 228.09977361
• SMILES: C1(CC2(CCO1)OC(=O)CC2C(=O)O)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)O
• InChI: InChI=1S/C11H16O5/c1-10(2)6-11(3-4-15-10)7(9(13)14)5-8(12)16-11/h7H,3-6H2,1-2H3,(H,13,14)
• InChIKey: FQSXVGKZDFOMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 7,7-Dimethyl-2-oxo-1,8-dioxa-spiro[4.5]decane-4-carboxylic acid

Database IDs

• MDL Number: MFCD00455341
• PubChem SID: 160974614
• PubChem CID: 2836710

CALCULATED PROPERTIES

• Acid pKa: 4.122027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2824287
• LogD (pH = 7.4): -2.9746537
• Log P: 0.11030978
• Molar Refractivity: 53.8161 cm^3
• Polarizability: 21.635191 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds