1,4-bis(2-methylpropyl) 2,3-dihydroxybutanedioate

• ChemBase ID: 34322
• Molecular Formular: C12H22O6
• Molecular Mass: 262.29948
• Monoisotopic Mass: 262.14163842
• SMILES: C(C(O)C(=O)OCC(C)C)(O)C(=O)OCC(C)C
• Canonical SMILES: OC(C(C(=O)OCC(C)C)O)C(=O)OCC(C)C
• InChI: InChI=1S/C12H22O6/c1-7(2)5-17-11(15)9(13)10(14)12(16)18-6-8(3)4/h7-10,13-14H,5-6H2,1-4H3
• InChIKey: ONZOGXRINCURBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-methylpropyl) 2,3-dihydroxybutanedioate
• IUPAC Traditional name: 1,4-bis(2-methylpropyl) 2,3-dihydroxybutanedioate
• Synonyms: Diisobutyl 2,3-dihydroxysuccinate

Database IDs

• CAS Number: 4054-82-4
• MDL Number: MFCD00129104
• PubChem SID: 160997629
• PubChem CID: 97868

CALCULATED PROPERTIES

• Acid pKa: 11.186919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9515937
• LogD (pH = 7.4): 0.9515237
• Log P: 0.9515946
• Molar Refractivity: 63.24 cm^3
• Polarizability: 25.718498 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false