methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate

• ChemBase ID: 304795
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C1CC(CCC1=O)(O)CC(=O)OC
• Canonical SMILES: COC(=O)CC1(O)CCC(=O)CC1
• InChI: InChI=1S/C9H14O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h12H,2-6H2,1H3
• InChIKey: UYLWRBIQRPNVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
• IUPAC Traditional name: methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
• Synonyms: 4-Hydroxy-4-(methoxycarbonylmethyl) cyclohexanone

Database IDs

• CAS Number: 81053-14-7

CALCULATED PROPERTIES

• Acid pKa: 14.476302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11386545
• LogD (pH = 7.4): -0.11386549
• Log P: -0.11386545
• Molar Refractivity: 45.3596 cm^3
• Polarizability: 18.116941 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil