5-methoxy-2,2-dimethyl-5-oxopentanoic acid

• ChemBase ID: 248656
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(C(CCC(=O)OC)(C)C)O
• Canonical SMILES: COC(=O)CCC(C(=O)O)(C)C
• InChI: InChI=1S/C8H14O4/c1-8(2,7(10)11)5-4-6(9)12-3/h4-5H2,1-3H3,(H,10,11)
• InChIKey: JDEUSVRSVYHPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,2-dimethyl-5-oxopentanoic acid
• IUPAC Traditional name: 5-methoxy-2,2-dimethyl-5-oxopentanoic acid
• Synonyms: 5-methoxy-2,2-dimethyl-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD20638522
• PubChem SID: 164304566
• PubChem CID: 13391970

CALCULATED PROPERTIES

• Acid pKa: 4.361931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12416586
• LogD (pH = 7.4): -1.6260734
• Log P: 1.2909803
• Molar Refractivity: 41.9826 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): 1.035

Product Information

• Purity: 95%