methyl 6-methyl-7-oxooctanoate

• ChemBase ID: 238971
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(OC)CCCCC(C(=O)C)C
• Canonical SMILES: COC(=O)CCCCC(C(=O)C)C
• InChI: InChI=1S/C10H18O3/c1-8(9(2)11)6-4-5-7-10(12)13-3/h8H,4-7H2,1-3H3
• InChIKey: JHXZNIABSDHLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-7-oxooctanoate
• IUPAC Traditional name: methyl 6-methyl-7-oxooctanoate
• Synonyms: methyl 6-methyl-7-oxooctanoate

Database IDs

• MDL Number: MFCD22392011
• PubChem SID: 164294881
• PubChem CID: 71756279

CALCULATED PROPERTIES

• Acid pKa: 19.513742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9537289
• LogD (pH = 7.4): 1.9537289
• Log P: 1.9537289
• Molar Refractivity: 50.2347 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%