potassium 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 113506
• Molecular Formular: C11H15KO3
• Molecular Mass: 234.3333
• Monoisotopic Mass: 234.06582602
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C2(C)C)(C(=O)C1)C.[K+]
• InChI: InChI=1S/C11H16O3.K/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12;/h4-6H2,1-3H3,(H,13,14);/q;+1/p-1
• InChIKey: DXOBQEOAYYZRMR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: potassium 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
• Synonyms: Potassium 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• MDL Number: MFCD03715001
• PubChem SID: 162098761
• PubChem CID: 23688847

CALCULATED PROPERTIES

• Acid pKa: 4.4297657
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9405401
• LogD (pH = 7.4): -0.8201539
• Log P: 2.0447254
• Molar Refractivity: 61.5214 cm^3
• Polarizability: 20.03689 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.071

Product Information

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