methyl bicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 250845
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1(C2CC(C1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)C1CC2CC1CC2
• InChI: InChI=1S/C9H14O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3
• InChIKey: BWGIKEUGPCOETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl bicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: methyl bicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: methyl bicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD00167761
• PubChem SID: 164306755
• PubChem CID: 261531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7017941
• LogD (pH = 7.4): 1.7017941
• Log P: 1.7017941
• Molar Refractivity: 41.309 cm^3
• Polarizability: 16.619864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%