sodium 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 193319
• Molecular Formular: C11H13NaO4
• Molecular Mass: 232.20829
• Monoisotopic Mass: 232.07115318
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C12CCC(C2(C)C)(C(=O)C1=O)C.[Na+]
• InChI: InChI=1S/C11H14O4.Na/c1-9(2)10(3)4-5-11(9,8(14)15)7(13)6(10)12;/h4-5H2,1-3H3,(H,14,15);/q;+1/p-1
• InChIKey: BSHLCSILWUMRNZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: sodium 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• PubChem SID: 164249229
• PubChem CID: 23666914

CALCULATED PROPERTIES

• Acid pKa: 4.0116425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9030034
• LogD (pH = 7.4): -0.7510434
• Log P: 2.4013107
• Molar Refractivity: 62.3182 cm^3
• Polarizability: 20.165995 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds