(3E)-3-(hydroxyimino)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 113499
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C12(C(C(/C(=N/O)/C1)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: O/N=C/1\CC2(C(C1(C)CC2)(C)C)C(=O)O
• InChI: InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15/h15H,4-6H2,1-3H3,(H,13,14)/b12-7+
• InChIKey: NSRBNLPONXTVQG-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(hydroxyimino)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: (3E)-3-(hydroxyimino)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: 3-[(E)-Hydroxyimino]-4,7,7-trimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• CAS Number: 100055-50-3
• MDL Number: MFCD03659904
• PubChem SID: 162098007
• PubChem CID: 9554297

CALCULATED PROPERTIES

• Acid pKa: 4.3951936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91818374
• LogD (pH = 7.4): -0.83761674
• Log P: 2.0542052
• Molar Refractivity: 54.506 cm^3
• Polarizability: 21.507318 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.152

Product Information

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