1,4-dibutyl 2,3-dihydroxybutanedioate

• ChemBase ID: 109904
• Molecular Formular: C12H22O6
• Molecular Mass: 262.29948
• Monoisotopic Mass: 262.14163842
• SMILES: CCCCOC(=O)C(O)C(O)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)C(C(C(=O)OCCCC)O)O
• InChI: InChI=1S/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3
• InChIKey: PCYQQSKDZQTOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutyl 2,3-dihydroxybutanedioate
• IUPAC Traditional name: 1,4-dibutyl 2,3-dihydroxybutanedioate
• Synonyms: DIBUTYL TARTRATE

Database IDs

• CAS Number: 87-92-3
• EC Number: 201-784-9
• PubChem SID: 162096346
• PubChem CID: 220014

CALCULATED PROPERTIES

• Acid pKa: 11.1869955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1107854
• LogD (pH = 7.4): 1.1107154
• Log P: 1.1107862
• Molar Refractivity: 63.4988 cm^3
• Polarizability: 25.718498 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212966

MP Biomedicals Rare Chemical collection