5-methoxy-3-methyl-5-oxopentanoic acid

• ChemBase ID: 293583
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O=C(O)CC(C)CC(=O)OC
• Canonical SMILES: CC(CC(=O)O)CC(=O)OC
• InChI: InChI=1S/C7H12O4/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: BYBMHSADRRMVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-5-oxopentanoic acid
• IUPAC Traditional name: 5-methoxy-3-methyl-5-oxopentanoic acid
• Synonyms: 5-Methoxy-3-methyl-5-oxopentanoic acid; 3-Methyl-pentanedioic acid monomethyl ester

Database IDs

• CAS Number: 27151-65-1
• MDL Number: MFCD01631203
• PubChem SID: 180679114
• PubChem CID: 317555

CALCULATED PROPERTIES

• Acid pKa: 4.34217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70618266
• LogD (pH = 7.4): -2.4528954
• Log P: 0.47899884
• Molar Refractivity: 37.4557 cm^3
• Polarizability: 15.012891 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%