tert-butyl 3-hydroxy-2,4-dimethyl-3-(propan-2-yl)pentanoate

• ChemBase ID: 85312
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: O(C(=O)C(C(C(C)C)(C(C)C)O)C)C(C)(C)C
• Canonical SMILES: O=C(C(C(C(C)C)(C(C)C)O)C)OC(C)(C)C
• InChI: InChI=1S/C14H28O3/c1-9(2)14(16,10(3)4)11(5)12(15)17-13(6,7)8/h9-11,16H,1-8H3
• InChIKey: LAFRBXLKGGBMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-2,4-dimethyl-3-(propan-2-yl)pentanoate
• IUPAC Traditional name: tert-butyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate
• Synonyms: tert-butyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate

Database IDs

• MDL Number: MFCD01571001
• PubChem SID: 162072428
• PubChem CID: 2795284

CALCULATED PROPERTIES

• Acid pKa: 13.9526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.411401
• LogD (pH = 7.4): 3.411401
• Log P: 3.411401
• Molar Refractivity: 69.2427 cm^3
• Polarizability: 27.897552 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true