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

• ChemBase ID: 113941
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C12(C(=O)C(=O)C(C1(C)C)CC2)C(=O)O
• Canonical SMILES: O=C1C2CCC(C1=O)(C2(C)C)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-9(2)5-3-4-10(9,8(13)14)7(12)6(5)11/h5H,3-4H2,1-2H3,(H,13,14)
• InChIKey: IUDWGHRBQRGLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: (1S,4S)-7,7-Dimethyl-2,3-dioxo-bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD05859737
• PubChem SID: 162100184
• PubChem CID: 4736770

CALCULATED PROPERTIES

• Acid pKa: 3.9136686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25277314
• LogD (pH = 7.4): -1.3611795
• Log P: 1.8452964
• Molar Refractivity: 46.9801 cm^3
• Polarizability: 18.460018 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.667

Product Information

• Purity: 95+%