potassium 3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 113496
• Molecular Formular: C10H13KO3
• Molecular Mass: 220.30672
• Monoisotopic Mass: 220.05017596
• SMILES: C12(C(=O)C(C(C1)CC2)(C)C)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C1)C(C2=O)(C)C.[K+]
• InChI: InChI=1S/C10H14O3.K/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13;/h6H,3-5H2,1-2H3,(H,12,13);/q;+1/p-1
• InChIKey: OPHJNRKUNKEJKM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: potassium 3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
• Synonyms: (1R,2S,4R)-2-Hydroxy-3,3-dimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• CAS Number: 469-73-8
• PubChem SID: 162100159
• PubChem CID: 23666916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9866702
• LogD (pH = 7.4): -0.74105334
• Log P: 2.2566125
• Molar Refractivity: 57.0981 cm^3
• Polarizability: 18.206356 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.251638

PROPERTIES

Physical Property

• Partition Coefficient: 1.676

Product Information

• Purity: 95+%
• Salt Data: K+
• Classification: Derivatives & analogs of Natural Compounds