2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 119157
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)O
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)O
• InChI: InChI=1S/C10H14O4/c11-8-6-7(9(12)13)10(14-8)4-2-1-3-5-10/h7H,1-6H2,(H,12,13)
• InChIKey: ZTXZIBLPLHQZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid

Database IDs

• CAS Number: 2819-56-9
• MDL Number: MFCD00461594
• PubChem SID: 162107853
• PubChem CID: 95242

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.181698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.084779166
• LogD (pH = 7.4): -1.7945831
• Log P: 1.2512425
• Molar Refractivity: 47.2978 cm^3
• Polarizability: 19.06304 Å^3
• Polar Surface Area: 63.6 Å^2