methyl (1S)-1-methyl-2-oxocyclopentane-1-carboxylate

• ChemBase ID: 77806
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: O=C1CCC[C@@]1(C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCCC1=O
• InChI: InChI=1S/C8H12O3/c1-8(7(10)11-2)5-3-4-6(8)9/h3-5H2,1-2H3/t8-/m0/s1
• InChIKey: TZHZMYGNHVTEFA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 162489-18-1
• PubChem SID: 162042671
• PubChem CID: 12409306

CALCULATED PROPERTIES

• Acid pKa: 19.150656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4802128
• LogD (pH = 7.4): 1.4802128
• Log P: 1.4802128
• Molar Refractivity: 39.2082 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant