tetramethylbutanedioic acid

• ChemBase ID: 74260
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: OC(=O)C(C)(C(C(=O)O)(C)C)C
• Canonical SMILES: OC(=O)C(C(C(=O)O)(C)C)(C)C
• InChI: InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)
• InChIKey: CDPPYCZVWYZBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylbutanedioic acid
• IUPAC Traditional name: butanedioic acid, tetramethyl-
• Synonyms: Tetramethylsuccinic acid; 2,2,3,3-Tetramethylbutane-1,4-dioic acid

Database IDs

• MDL Number: MFCD00829122
• PubChem SID: 162039179
• PubChem CID: 136453

CALCULATED PROPERTIES

• Acid pKa: 4.0462527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24207884
• LogD (pH = 7.4): -2.6424453
• Log P: 1.7995182
• Molar Refractivity: 41.688 cm^3
• Polarizability: 16.595043 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive