methyl 2-hydroxycyclopentane-1-carboxylate

• ChemBase ID: 797140
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(C(CCC1)O)C(=O)OC
• Canonical SMILES: COC(=O)C1CCCC1O
• InChI: InChI=1S/C7H12O3/c1-10-7(9)5-3-2-4-6(5)8/h5-6,8H,2-4H2,1H3
• InChIKey: XMPIOOIEGQJDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxycyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 2-hydroxycyclopentane-1-carboxylate
• Synonyms: Methyl 2-hydroxycyclopentanecarboxylate

Database IDs

• CAS Number: 933-92-6

CALCULATED PROPERTIES

• Acid pKa: 14.695859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36067083
• LogD (pH = 7.4): 0.3606708
• Log P: 0.36067083
• Molar Refractivity: 35.5295 cm^3
• Polarizability: 14.32947 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%