1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 281526
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: C12(C(C(C(C1)CC2)(C)C)C(=O)O)C
• Canonical SMILES: OC(=O)C1C2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C11H18O2/c1-10(2)7-4-5-11(3,6-7)8(10)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)
• InChIKey: MKQGYZBZONLTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD19442681
• PubChem SID: 180667057
• PubChem CID: 17923976

CALCULATED PROPERTIES

• Acid pKa: 4.844686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7015105
• LogD (pH = 7.4): -0.06970103
• Log P: 2.4430134
• Molar Refractivity: 50.0387 cm^3
• Polarizability: 20.04532 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.669

Product Information

• Purity: 95%