4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 113431
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(=O)C1=O)C
• InChI: InChI=1S/C11H14O4/c1-9(2)10(3)4-5-11(9,8(14)15)7(13)6(10)12/h4-5H2,1-3H3,(H,14,15)
• InChIKey: MFGSQXUNSUJWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: 4,7,7-Trimethyl-2,3-dioxo-bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• CAS Number: 69842-14-4
• MDL Number: MFCD03011711
• PubChem SID: 162097905
• PubChem CID: 2770820

CALCULATED PROPERTIES

• Acid pKa: 4.0116425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9030034
• LogD (pH = 7.4): -0.7510434
• Log P: 2.4013107
• Molar Refractivity: 51.4811 cm^3
• Polarizability: 20.281033 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.023

Product Information

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