5-methoxy-3,3-dimethyl-5-oxopentanoic acid

• ChemBase ID: 244908
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(CC(CC(=O)OC)(C)C)O
• Canonical SMILES: COC(=O)CC(CC(=O)O)(C)C
• InChI: InChI=1S/C8H14O4/c1-8(2,4-6(9)10)5-7(11)12-3/h4-5H2,1-3H3,(H,9,10)
• InChIKey: NXCIJRYHLFBLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3,3-dimethyl-5-oxopentanoic acid
• IUPAC Traditional name: 5-methoxy-3,3-dimethyl-5-oxopentanoic acid
• Synonyms: 5-methoxy-3,3-dimethyl-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD20638266
• PubChem SID: 164300818
• PubChem CID: 547897

CALCULATED PROPERTIES

• Acid pKa: 4.4439435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31213802
• LogD (pH = 7.4): -2.0746977
• Log P: 0.779046
• Molar Refractivity: 41.9308 cm^3
• Polarizability: 16.831173 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%