2-oxo-1-oxaspiro[4.4]nonane-4-carboxylic acid

• ChemBase ID: 14412
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C12(C(CC(=O)O1)C(=O)O)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)O
• InChI: InChI=1S/C9H12O4/c10-7-5-6(8(11)12)9(13-7)3-1-2-4-9/h6H,1-5H2,(H,11,12)
• InChIKey: RHSJEQPXBBAWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-oxaspiro[4.4]nonane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-oxaspiro[4.4]nonane-4-carboxylic acid
• Synonyms: 2-Oxo-1-oxa-spiro[4.4]nonane-4-carboxylic acid; 2-oxo-1-oxaspiro[4.4]nonane-4-carboxylic acid

Database IDs

• CAS Number: 18363-10-5
• MDL Number: MFCD00461592
• PubChem SID: 160977719
• PubChem CID: 2772064

CALCULATED PROPERTIES

• Acid pKa: 4.07938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6267617
• LogD (pH = 7.4): -2.3051126
• Log P: 0.8066739
• Molar Refractivity: 42.6968 cm^3
• Polarizability: 17.243547 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false