2-oxo-2-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}acetic acid

• ChemBase ID: 256699
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C1(C(=O)C2(C(C1CC2)(C)C)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)C1C(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: JZNKIJDJYKNHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}acetic acid
• IUPAC Traditional name: oxo({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl})acetic acid
• Synonyms: oxo(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-yl)acetic acid

Database IDs

• MDL Number: MFCD11836298
• PubChem SID: 164312609
• PubChem CID: 614221

CALCULATED PROPERTIES

• Acid pKa: 3.337077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42117906
• LogD (pH = 7.4): -1.2375216
• Log P: 2.576884
• Molar Refractivity: 56.1297 cm^3
• Polarizability: 22.105516 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.302

Product Information

• Purity: 95%