methyl 2-{bicyclo[2.2.1]heptan-2-yl}acetate

• ChemBase ID: 263506
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1(C2CC(C1)CC2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1CC2CC1CC2
• InChI: InChI=1S/C10H16O2/c1-12-10(11)6-9-5-7-2-3-8(9)4-7/h7-9H,2-6H2,1H3
• InChIKey: VZGCCIGVKNJKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{bicyclo[2.2.1]heptan-2-yl}acetate
• IUPAC Traditional name: methyl 2-{bicyclo[2.2.1]heptan-2-yl}acetate
• Synonyms: methyl 2-{bicyclo[2.2.1]heptan-2-yl}acetate

Database IDs

• MDL Number: MFCD13593679
• PubChem SID: 164319416
• PubChem CID: 13403348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8903956
• LogD (pH = 7.4): 1.8903956
• Log P: 1.8903956
• Molar Refractivity: 45.8841 cm^3
• Polarizability: 18.457602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.107

Product Information

• Purity: 95%