methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 195957
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C12H18O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h5-7H2,1-4H3
• InChIKey: ZEGAXTLRYKZARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• PubChem SID: 164251867
• PubChem CID: 581630

CALCULATED PROPERTIES

• Acid pKa: 17.070812
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1906195
• LogD (pH = 7.4): 2.1906195
• Log P: 2.1906195
• Molar Refractivity: 55.4534 cm^3
• Polarizability: 22.229084 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds