potassium 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 193013
• Molecular Formular: C10H13KO4
• Molecular Mass: 236.30612
• Monoisotopic Mass: 236.04509058
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C2(C)C)(C(=O)O1)C.[K+]
• InChI: InChI=1S/C10H14O4.K/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13;/h4-5H2,1-3H3,(H,11,12);/q;+1/p-1
• InChIKey: SMZYXDNMSSUUEJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: potassium 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• PubChem SID: 164248923
• PubChem CID: 23666300

CALCULATED PROPERTIES

• Acid pKa: 3.7547987
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.017402854
• LogD (pH = 7.4): -1.5541
• Log P: 1.7284589
• Molar Refractivity: 57.7544 cm^3
• Polarizability: 18.947779 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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