ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

• ChemBase ID: 264537
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1(C(=O)c2c(CC1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCc2c(C1=O)cccc2
• InChI: InChI=1S/C13H14O3/c1-2-16-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14/h3-6,11H,2,7-8H2,1H3
• InChIKey: DOKKVPGOHCOXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• IUPAC Traditional name: ethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
• Synonyms: ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Database IDs

• MDL Number: MFCD00973033
• PubChem SID: 164320447
• PubChem CID: 251472

CALCULATED PROPERTIES

• Acid pKa: 9.736327
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5184805
• LogD (pH = 7.4): 2.516524
• Log P: 2.5185056
• Molar Refractivity: 60.1361 cm^3
• Polarizability: 23.306135 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%