2,3-dimethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

• ChemBase ID: 107258
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: COC(=O)C1=C(C2CC1C=C2)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C(=O)OC)C2CC1C=C2
• InChI: InChI=1S/C11H12O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3
• InChIKey: WFKWXJMEUOLYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• Synonyms: DIMETHYL BICYCLO[2,2,1]2,5-HEPTADIENE-2,3-DICARBOXYLATE

Database IDs

• CAS Number: 947-57-9
• PubChem SID: 162093176
• PubChem CID: 136763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2378749
• LogD (pH = 7.4): 1.2378749
• Log P: 1.2378749
• Molar Refractivity: 54.0698 cm^3
• Polarizability: 20.628986 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203081

MP Biomedicals Rare Chemical collection