methyl bicyclo[3.1.0]hexane-6-carboxylate

• ChemBase ID: 249125
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C12C(C1C(=O)OC)CCC2
• Canonical SMILES: COC(=O)C1C2C1CCC2
• InChI: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3
• InChIKey: SOHLDDNHSFAQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl bicyclo[3.1.0]hexane-6-carboxylate
• IUPAC Traditional name: methyl bicyclo[3.1.0]hexane-6-carboxylate
• Synonyms: methyl bicyclo[3.1.0]hexane-6-carboxylate

Database IDs

• MDL Number: MFCD06804455
• PubChem SID: 164305035
• PubChem CID: 3470680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2572255
• LogD (pH = 7.4): 1.2572255
• Log P: 1.2572255
• Molar Refractivity: 36.708 cm^3
• Polarizability: 14.784084 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%