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

• ChemBase ID: 279143
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1(C(=O)c2c(CC1)cccc2)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)CCc2c(C1=O)cccc2
• InChI: InChI=1S/C13H14O3/c1-13(12(15)16-2)8-7-9-5-3-4-6-10(9)11(13)14/h3-6H,7-8H2,1-2H3
• InChIKey: FNKMQHVHFCYAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
• Synonyms: methyl 2-methyl-1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Database IDs

• MDL Number: MFCD20233605
• PubChem SID: 164335053
• PubChem CID: 13418517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.717712
• LogD (pH = 7.4): 2.717712
• Log P: 2.717712
• Molar Refractivity: 59.8885 cm^3
• Polarizability: 23.305958 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%