1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane

• ChemBase ID: 1843
• Molecular Formular: C21H36O4
• Molecular Mass: 352.50814
• Monoisotopic Mass: 352.26135963
• SMILES: COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
• Canonical SMILES: COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
• InChIKey: HEUDUECKTWTQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane
• IUPAC Traditional name: 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane
• Synonyms: 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene

Database IDs

• PubChem SID: 160965298; 46506840
• PubChem CID: 446308

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.695908
• LogD (pH = 7.4): 4.695908
• Log P: 4.695908
• Molar Refractivity: 102.5433 cm^3
• Polarizability: 40.624973 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.81
• LOG S: -6.23
• Solubility (Water): 2.07e-04 g/l

DETAILS

DrugBank - DB02080

Drug information: experimental