sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 193061
• Molecular Formular: C11H15NaO2
• Molecular Mass: 202.22537
• Monoisotopic Mass: 202.096974
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C12CCC(C1)C(C2=C)(C)C.[Na+]
• InChI: InChI=1S/C11H16O2.Na/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13;/h8H,1,4-6H2,2-3H3,(H,12,13);/q;+1/p-1
• InChIKey: BXEGRGJAVZUBGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• PubChem SID: 164248971
• PubChem CID: 23666915

CALCULATED PROPERTIES

• Acid pKa: 4.6877465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4776773
• LogD (pH = 7.4): -0.3001834
• Log P: 2.3513348
• Molar Refractivity: 60.6792 cm^3
• Polarizability: 19.69113 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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