ethyl 4-cyclohexyl-2,4-dioxobutanoate

• ChemBase ID: 32187
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: C(=O)(CC(=O)C1CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)C1CCCCC1
• InChI: InChI=1S/C12H18O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h9H,2-8H2,1H3
• InChIKey: AENZJLQZKJPTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclohexyl-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-cyclohexyl-2,4-dioxobutanoate
• Synonyms: Ethyl 4-cyclohexyl-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD08700413
• PubChem SID: 160995494
• PubChem CID: 23005470

CALCULATED PROPERTIES

• Acid pKa: 7.997795
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1358883
• LogD (pH = 7.4): 3.0395708
• Log P: 3.1372654
• Molar Refractivity: 58.6048 cm^3
• Polarizability: 23.059357 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.99

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%