2-ethyl-2-methylbutanedioic acid

• ChemBase ID: 108045
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CCC(C)(CC(=O)O)C(=O)O
• Canonical SMILES: CCC(C(=O)O)(CC(=O)O)C
• InChI: InChI=1S/C7H12O4/c1-3-7(2,6(10)11)4-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: FDYJJKHDNNVUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methylbutanedioic acid
• IUPAC Traditional name: 2-ethyl-2-methyl-succinic acid
• Synonyms: Isopimelic Acid; alpha-Ethyl methyl succinic acid; 2-ETHYL-2-METHYLSUCCINIC ACID

Database IDs

• CAS Number: 631-31-2
• EC Number: 211-154-5
• PubChem SID: 162093800
• PubChem CID: 97776

CALCULATED PROPERTIES

• Acid pKa: 4.2280984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3085301
• LogD (pH = 7.4): -3.4548888
• Log P: 1.1450863
• Molar Refractivity: 37.2135 cm^3
• Polarizability: 14.779827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205867

MP Biomedicals Rare Chemical collection