3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 114784
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C12(C(C(C(C1O)C(=O)O)CC2)(C)C)C
• Canonical SMILES: OC(=O)C1C(O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C11H18O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-8,12H,4-5H2,1-3H3,(H,13,14)
• InChIKey: GQGMGCVFWBFOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: (1R,2R,3R,4S)-3-Hydroxy-4,7,7-trimethyl-bicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD01111358
• PubChem SID: 162101071
• PubChem CID: 2750884

CALCULATED PROPERTIES

• Acid pKa: 4.5971303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41508788
• LogD (pH = 7.4): -1.3607464
• Log P: 1.3681098
• Molar Refractivity: 51.4002 cm^3
• Polarizability: 20.69113 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.519

Product Information

• Purity: 95+%