ethyl 2-oxocycloheptane-1-carboxylate

• ChemBase ID: 258785
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C1(C(=O)OCC)C(=O)CCCCC1
• Canonical SMILES: CCOC(=O)C1CCCCCC1=O
• InChI: InChI=1S/C10H16O3/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8H,2-7H2,1H3
• InChIKey: MKRBAWHVHOVBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxocycloheptane-1-carboxylate
• IUPAC Traditional name: ethyl 2-oxocycloheptane-1-carboxylate
• Synonyms: ethyl 2-oxocycloheptane-1-carboxylate; Ethyl 2-oxo-cycloheptanecarboxylate; 2-Oxo-cycloheptanecarboxylic acid ethyl ester

Database IDs

• CAS Number: 774-05-0
• MDL Number: MFCD00604086
• PubChem SID: 164314695
• PubChem CID: 279795

CALCULATED PROPERTIES

• Acid pKa: 8.537499
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1697512
• LogD (pH = 7.4): 2.1400309
• Log P: 2.1701438
• Molar Refractivity: 48.6578 cm^3
• Polarizability: 19.279125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%; 95+%; 97%