sodium (2-oxocyclopentylidene)methanolate

• ChemBase ID: 277757
• Molecular Formular: C6H7NaO2
• Molecular Mass: 134.10835
• Monoisotopic Mass: 134.03437375
• SMILES: C\1(=C/[O-])/C(=O)CCC1.[Na+]
• Canonical SMILES: [O-]/C=C\1/CCCC1=O.[Na+]
• InChI: InChI=1S/C6H8O2.Na/c7-4-5-2-1-3-6(5)8;/h4,7H,1-3H2;/q;+1/p-1
• InChIKey: YDLKWKZWPMZTIH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2-oxocyclopentylidene)methanolate
• IUPAC Traditional name: sodium (2-oxocyclopentylidene)methanolate
• Synonyms: sodium (2-oxocyclopentylidene)methanolate

Database IDs

• MDL Number: MFCD18870121
• PubChem SID: 164333667
• PubChem CID: 54594739

CALCULATED PROPERTIES

• Acid pKa: 8.543851
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9041285
• LogD (pH = 7.4): 0.87441456
• Log P: 0.90452075
• Molar Refractivity: 40.5523 cm^3
• Polarizability: 11.22962 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.486

Product Information

• Purity: 95%