methyl 2-methyl-3-(2-oxocyclohexyl)propanoate

• ChemBase ID: 58438
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C1CCCC(C1=O)CC(C)C(=O)OC
• Canonical SMILES: COC(=O)C(CC1CCCCC1=O)C
• InChI: InChI=1S/C11H18O3/c1-8(11(13)14-2)7-9-5-3-4-6-10(9)12/h8-9H,3-7H2,1-2H3
• InChIKey: OTPHUJJJZNBFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
• IUPAC Traditional name: methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
• Synonyms: Methyl 2-methyl-3-(2-oxocyclohexyl)propanoate

Database IDs

• MDL Number: MFCD01050418
• PubChem SID: 162063201
• PubChem CID: 9990320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2889564
• LogD (pH = 7.4): 2.2889564
• Log P: 2.2889564
• Molar Refractivity: 53.0329 cm^3
• Polarizability: 21.113459 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false