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

• ChemBase ID: 11669
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14)
• InChIKey: RKFCLVFAFZYVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: 4,7,7-Trimethyl-3-oxo-bicyclo[2.2.1]heptane-1-carboxylic acid; 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• CAS Number: 6703-31-7
• MDL Number: MFCD08752991
• PubChem SID: 160974976
• PubChem CID: 558757

CALCULATED PROPERTIES

• Acid pKa: 4.4297657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9405401
• LogD (pH = 7.4): -0.8201539
• Log P: 2.0447254
• Molar Refractivity: 50.6843 cm^3
• Polarizability: 20.150175 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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