3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 11671
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C12(C(C(C(C1)O)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(C1)O)C
• InChI: InChI=1S/C11H18O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h7,12H,4-6H2,1-3H3,(H,13,14)
• InChIKey: XGYBHRIFVITMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: 3-Hydroxy-4,7,7-trimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid; 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• CAS Number: 93257-31-9
• MDL Number: MFCD06799424
• PubChem SID: 160974978
• PubChem CID: 2770470

CALCULATED PROPERTIES

• Acid pKa: 4.5799394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51290387
• LogD (pH = 7.4): -1.2620606
• Log P: 1.4811976
• Molar Refractivity: 51.5066 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: 1.517

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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