methyl (2R)-2-methyl-5-oxocyclopentane-1-carboxylate

• ChemBase ID: 289867
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: O=C(C1[C@H](C)CCC1=O)OC
• Canonical SMILES: COC(=O)C1[C@H](C)CCC1=O
• InChI: InChI=1S/C8H12O3/c1-5-3-4-6(9)7(5)8(10)11-2/h5,7H,3-4H2,1-2H3/t5-,7?/m1/s1
• InChIKey: SVYJAKSNXZQAQI-FOUAAFFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-methyl-5-oxocyclopentane-1-carboxylate
• IUPAC Traditional name: methyl (2R)-2-methyl-5-oxocyclopentane-1-carboxylate
• Synonyms: (2R)-Methyl 2-methyl-5-oxocyclopentanecarboxylate

Database IDs

• CAS Number: 92344-02-0
• PubChem SID: 180675398
• PubChem CID: 10942702

CALCULATED PROPERTIES

• Acid pKa: 8.865439
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4443653
• LogD (pH = 7.4): 1.430047
• Log P: 1.2112176
• Molar Refractivity: 39.2558 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%