3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol

• ChemBase ID: 125193
• Molecular Formular: C13H28O
• Molecular Mass: 200.36082
• Monoisotopic Mass: 200.21401552
• SMILES: OC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Canonical SMILES: OC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3
• InChIKey: LIUBOLYWYDGCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol
• IUPAC Traditional name: 3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol
• Synonyms: 2,2,4,4-Tetramethyl-3-t-butyl-pentane-3-ol

Database IDs

• CAS Number: 41902-42-5
• PubChem SID: 162219543
• PubChem CID: 142558
• Chemspider ID: 125760
• Wikipedia Title: 2,2,4,4-Tetramethyl-3-t-butyl-pentane-3-ol

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3318677
• LogD (pH = 7.4): 4.3318706
• Log P: 4.3318706
• Molar Refractivity: 62.248 cm^3
• Polarizability: 25.321913 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true